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【求助】如何查到一个已知化合物的晶体结构数据？
如何查到一个已知化合物的晶体结构数据？最好提供网站链接，而且网站晶体数据较全且新的那种，最好是输入化合物名称就可搜索的。
我们一般是到剑桥晶体数据库CCDC中查询，输入结构就可以查到晶体的结构数据。
CCDC CIF Depository Request Form for data published from 1994
The CCDC will email to you, in CIF format (very occasionally SHELX res or plain text), the structure(s) which match your request. You must make a separate request for each paper by filling in all required fields and clicking Submit. We are working to provide features for pre-1994 data.
Please note that, for some publishers, data for ASAP, early view articles and other fast-track publications may not be released until the page number of the paper is available.
Data associated with publications pre-1994 may be accessed via the Cambridge Structural Database, which may be available under licence through your institution.
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随时随地聊科研小木虫 --- 500万硕博科研人员喜爱的学术科研平台
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【求助】求助高人帮我查下这个有机物的CCDC deposition number
求助那位高手能帮我查下这个结构的CCDC号，我是个门外汉。谢谢了！
英文名：hypocrellin A
分子式：C30 H26 O10
怎么查的啊？
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随时随地聊科研小木虫 --- 500万硕博科研人员喜爱的学术科研平台
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【求助】急求四个物质的CCDC晶体结构（新问题）
求氧四环素的几个离子形态的CCDC晶体结构，有可能是盐酸盐结构也行，要mol2文件，急啊，求人帮忙！
依据版主给出的数据，将这些数据到导入到gaussian view里（以cif文件格式打开），得到的是晶胞的图，可是我只想要里面一个分子的结构做接下来的计算，应该怎么截取啊？求指点！
有没有人直接帮我在CCDC中就将其转换成mol2文件啊，以前试过好像可以的
晕啊，难道你做晶体，却没有mercury或者diamond吗？连我这种纯理论研究生都有这几个软件……呵呵
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随时随地聊科研小木虫 --- 500万硕博科研人员喜爱的学术科研平台
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求个cif文件或CCDC号，结构式已附
如图，求该化合物的CIF文件或CCDC号，谢谢！
不好意思，金币都给二楼了，谢谢你
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怎么申请CCDC号？
要申请CCDC号具体怎么操作啊？我对着这个不会用啊https://www.ccdc.cam.ac.uk/
什么是A类错误啊？
http://check2.iucr.org/
The following ALERTS were generated. Each ALERT has the format
& && & test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
--------------------------------------------------------------------------------Alert level A
SHFSU01_ALERT_2_A&&The absolute value of parameter shift to su ratio > 0.20
& && && && &Absolute value of the parameter shift to su ratio given& &0.721
& && && && &Additional refinement cycles may be required.
PLAT043_ALERT_1_A Check Reported Molecular Weight ................& &&&210.29& && &
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .& && &82.21 Perc.
PLAT080_ALERT_2_A Maximum Shift/Error ............................& && & 0.72& && &
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........& && && & ?
PLAT242_ALERT_2_A Check Low& && & Ueq as Compared to Neighbors for& && && &O2& &&&
--------------------------------------------------------------------------------Alert level B
PLAT052_ALERT_1_B Info on Absorption Correction Method Missing ...& && && & ?
PLAT053_ALERT_1_B Minimum Crystal Dimension Missing (or Error) ...& && && & ?
PLAT054_ALERT_1_B Medium&&Crystal Dimension Missing (or Error) ...& && && & ?
PLAT055_ALERT_1_B Maximum Crystal Dimension Missing (or Error) ...& && && & ?
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......& && && & 1& && &
PLAT220_ALERT_2_B Large Non-Solvent& & N& &&&Ueq(max)/Ueq(min) ...& && & 10.0 Ratio
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......& && && &O7& &&&
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......& && &&&O10& &&&
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:& &N2& &&&--&&C32& &&&..& && & 5.15 Ang.
And 3 other PLAT774 Alerts
More ...PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:& &N2& &&&--&&C32& &&&..& && & 5.15 Ang.
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:& &N2& &&&--&&C32& &&&..& && & 5.15 Ang.
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:& &N2& &&&--&&C32& &&&..& && & 5.15 Ang.
--------------------------------------------------------------------------------Alert level C
PLAT041_ALERT_1_C Calc. and Reported SumFormula& & Strings&&Differ& && && & ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...& && && & ?
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........& && && & 3& && &
PLAT234_ALERT_4_C Large Hirshfeld Difference C21& & --&&C24& &&&..& && & 0.16 Ang.
PLAT244_ALERT_4_C Low& &'Solvent' Ueq as Compared to Neighbors of& && && & N1& &&&
PLAT342_ALERT_3_C Low Bond Precision on&&C-C Bonds ...............& &&&0.0094 Ang&&
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:& &ER1& & --&&ER1& &&&..& && & 3.73 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:& &ER1& & --&&ER1& &&&..& && & 3.73 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.&&#& && && & 1& && &
& && && && &&&C60 H68 Er4 N16 O12& && && && && && && && && && && && && && && &
--------------------------------------------------------------------------------Alert level G
FORMU01_ALERT_2_G&&There is a discrepancy between the atom counts in the
& && && && &_chemical_formula_sum and the formula from the _atom_site* data.
& && && && &Atom count from _chemical_formula_sum:C1 H1 Er1 N1 O1
& && && && &Atom count from the _atom_site data:&&C2..956521 Er0.173913
PLAT005_ALERT_5_G No _iucr_refine_instructions_details&&in the CIF& && && & ?
PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............& && & 0.04 Ratio
PLAT093_ALERT_1_G No su's on H-positions, refinement reported as .& && &mixed& &&&
PLAT104_ALERT_1_G The Reported Crystal System is Inconsistent with& && &P4/n& && &
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.1. Differ by ...& && && & 2 Units
PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum ....& && && & ?
PLAT195_ALERT_1_G Missing _cell_measurement_theta_max& &datum ....& && && & ?
PLAT196_ALERT_1_G Missing _cell_measurement_theta_min& &datum ....& && && & ?
PLAT344_ALERT_2_G Check sp?& &&&Angle Range in Solvent/Ion for ...& && &&&C32& && &
PLAT344_ALERT_2_G Check sp?& &&&Angle Range in Solvent/Ion for ...& && &&&C33& && &
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .& && & 1.52 Ratio
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C33& & --&&C32& &&&.& && & 5.85 Ang.
And 4 other PLAT773 Alerts
More ...PLAT773_ALERT_2_G Check long C-C Bond in CIF: C33& & --&&C32& &&&.& && & 1.94 Ang.
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C32& & --&&C33& &&&.& && & 5.85 Ang.
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C32& & --&&C32& &&&.& && & 6.29 Ang.
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C32& & --&&C32& &&&.& && & 6.29 Ang.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #& && && &99& &&&
& && && && &&&N1& &-O4& &-O6& && &1.555& &1.555& &1.555& && && && & 22.10 Deg.
And 9 other PLAT779 Alerts
More ...PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #& && &&&100& &&&
& && && && &&&N1& &-O5& &-O6& && &1.555& &1.555& &1.555& && && && & 22.80 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #& && &&&101& &&&
& && && && &&&N1& &-O6& &-O4& && &1.555& &1.555& &1.555& && && && & 32.50 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #& && &&&102& &&&
& && && && &&&N1& &-O6& &-O5& && &1.555& &1.555& &1.555& && && && & 32.80 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #& && &&&111& &&&
& && && && &&&O2& &-N3& &-ER1& &&&1.555& &1.555& &1.555& && && && & 31.00 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #& && &&&112& &&&
& && && && &&&N2& &-C32&&-C33& &&&1.555& &1.555& &2.555& && && && & 39.30 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #& && &&&113& &&&
& && && && &&&N2& &-C32&&-C33& &&&1.555& &1.555& &1.555& && && && & 36.00 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #& && &&&114& &&&
& && && && &&&C33&&-C32&&-C33& &&&2.555& &1.555& &1.555& && && && &&&4.00 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #& && &&&116& &&&
& && && && &&&C33&&-C32&&-C32& &&&2.555& &1.555& &2.555& && && && & 17.90 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #& && &&&117& &&&
& && && && &&&C33&&-C32&&-C32& &&&1.555& &1.555& &2.555& && && && & 22.00 Deg.
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.&&#& && && & 2& && &
& && && && &&&N O3& && && && && && && && && && && && && && && && && && && && &
And 5 other PLAT790 Alerts
More ...PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.&&#& && && & 3& && &
& && && && &&&O& && && && && && && && && && && && && && && && && && && && && &
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.&&#& && && & 4& && &
& && && && &&&O& && && && && && && && && && && && && && && && && && && && && &
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.&&#& && && & 5& && &
& && && && &&&N& && && && && && && && && && && && && && && && && && && && && &
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.&&#& && && & 6& && &
& && && && &&&C& && && && && && && && && && && && && && && && && && && && && &
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.&&#& && && & 7& && &
& && && && &&&C& && && && && && && && && && && && && && && && && && && && && &
PLAT793_ALERT_4_G The Model has Chirality at C5& && &(Verify) ....& && && & R
其实我不怎么看的懂
把数据给我，我帮你看看，尽量看能不能搞定，
包含ins，res等文件的哦，结构信息也最好给出来
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