Crystallography Open Database

Information card for entry 7234202

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Structure parameters

Formula	C42 H52 Cu4 N12 O14 S8
Calculated formula	C42 H52 Cu4 N12 O14 S8
Title of publication	Coordination-induced conformation diversity for pharmaceutical polymorph control
Authors of publication	Kang, Juan; Wang, Yongli; Chen, Yifu; Huang, Xin; Yin, Qiuxiang; Wang, Na; Hao, Hongxun
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	43
Pages of publication	6585
a	32.4476 ± 0.0003 Å
b	10.1068 ± 0.0001 Å
c	17.2959 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	5672.04 ± 0.08 Å³
Cell temperature	300.99 ± 0.1 K
Ambient diffraction temperature	300.99 ± 0.1 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7234202.cif
223542	2019-11-07	cif/ Updating files of 7234202, 7234203, 7234204 Original log message: Adding full bibliography for 7234202--7234204.cif.	7234202.cif
218888	2019-09-28	cif/ Adding structures of 7234202, 7234203, 7234204 via cif-deposit CGI script.	7234202.cif