Crystallography Open Database

Information card for entry 7241922

7241921 << 7241922 >> 7241923

Preview

Coordinates	7241922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H57 Cl N2 O7 S
Calculated formula	C31 H57 Cl N2 O7 S
Title of publication	The role of water in the formation of crystal structures: a case study of valnemulin hydrochloride
Authors of publication	Li, Shuyu; Wang, Ting; Huang, Xin; Zhou, Lina; Chen, Mingyu; Liu, Wanying; Zhang, Xiunan; Dong, Yuyuan; Hao, Hongxun
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	1
Pages of publication	47 - 55
a	9.6059 ± 0.0001 Å
b	15.3508 ± 0.0001 Å
c	19.727 ± 0.0002 Å
α	105.947 ± 0.001°
β	93.028 ± 0.001°
γ	108.138 ± 0.001°
Cell volume	2627.33 ± 0.05 Å³
Cell temperature	160 ± 0.1 K
Ambient diffraction temperature	160 ± 0.1 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.2107
Weighted residual factors for all reflections included in the refinement	0.2253
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
261596 (current)	2021-02-05	cif/ Updating files of 7241922 Original log message: Adding full bibliography for 7241922.cif.	7241922.cif
260030	2020-12-20	cif/ Adding structures of 7241922 via cif-deposit CGI script.	7241922.cif