Crystallography Open Database

Information card for entry 7242592

Preview

Coordinates	7242592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 N4 O7 S2
Calculated formula	C22 H36 N4 O7 S2
Title of publication	Influence of intermolecular interactions and crystal structure on desolvation mechanisms of solvates
Authors of publication	Liu, Wanying; Hou, Baohong; Huang, Xin; Zong, Shuyi; Zheng, Zhixin; Li, Shuyu; Zhao, Bugui; Liu, Songqiang; Zhou, Lina; Hao, Hongxun
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	19
Pages of publication	3557 - 3568
a	19.556 ± 0.003 Å
b	19.556 ± 0.003 Å
c	17.153 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6559.9 ± 1.8 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.2008
Weighted residual factors for all reflections included in the refinement	0.2148
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265957 (current)	2021-06-05	cif/ Updating files of 7242591, 7242592, 7242593 Original log message: Adding full bibliography for 7242591--7242593.cif.	7242592.cif
263566	2021-04-04	cif/ Adding structures of 7242591, 7242592, 7242593 via cif-deposit CGI script.	7242592.cif