Crystallography Open Database

Information card for entry 7234203

Preview

Coordinates	7234203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 N12 Ni2 O11 S8
Calculated formula	C36 H38 N12 Ni2 O11 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	12.0094 ± 0.0004 Å
b	12.8836 ± 0.0006 Å
c	17.3263 ± 0.0007 Å
α	90°
β	92.444 ± 0.004°
γ	90°
Cell volume	2678.36 ± 0.19 Å³
Cell temperature	159.99 ± 0.1 K
Ambient diffraction temperature	159.99 ± 0.1 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1173
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.1988
Weighted residual factors for all reflections included in the refinement	0.2335
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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

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