Crystallography Open Database

Information card for entry 4502211

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Structure parameters

Formula	C39 H60 Cl Cu3 Mo N12 O5 S3
Calculated formula	C39 H60 Cl Cu3 Mo N12 O5 S3
Title of publication	How Does a Non-C3-Symmetry Guest Molecule Fit into aC3-Symmetry Host Cavity?
Authors of publication	Zhang, Wen-Hua; Liu, Dong; Li, Hong-Xi; Ren, Zhi-Gang; Zhang, Yong; Lang, Jian-Ping
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	1
Pages of publication	3
a	12.9099 ± 0.0018 Å
b	12.9099 ± 0.0018 Å
c	17.582 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	2537.7 ± 0.8 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	8
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4502211.cif
179553	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/22.	4502211.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502211.cif
36290	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502209, 4502210, 4502211, 4502212, 4502213, 4502214 via cif-deposit CGI script.	4502211.cif