Crystallography Open Database

Information card for entry 7234204

Preview

Coordinates	7234204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 Co N12 Na2 O18 S8
Calculated formula	C36 H52 Co N12 Na2 O18 S8
SMILES	c1(ccc(cc1)S(=O)(=O)N=C1N(C=CS1)[Co](N1C=CSC1=NS(=O)(=O)c1ccc(N)cc1)([OH2])([OH2])(N1C=CSC1=NS(=O)(=O)c1ccc(cc1)N)N1C=CSC1=NS(=O)(=O)c1ccc(cc1)N)N.O.[Na+].O.O.[Na+].O.O.O.O.O
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	12.4803 ± 0.0005 Å
b	7.7683 ± 0.0004 Å
c	27.2802 ± 0.0015 Å
α	90°
β	90.8 ± 0.004°
γ	90°
Cell volume	2644.6 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
223542 (current)	2019-11-07	cif/ Updating files of 7234202, 7234203, 7234204 Original log message: Adding full bibliography for 7234202--7234204.cif.	7234204.cif
218888	2019-09-28	cif/ Adding structures of 7234202, 7234203, 7234204 via cif-deposit CGI script.	7234204.cif