Crystallography Open Database

Information card for entry 7240310

Preview

Coordinates	7240310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N2 O S
Calculated formula	C13 H14 N2 O S
Title of publication	Visible-light-promoted oxidative desulphurisation: a strategy for the preparation of unsymmetrical ureas from isothiocyanates and amines using molecular oxygen
Authors of publication	Gan, Ziyu; Li, Guoqing; Yan, Qiuli; Deng, Weiseng; Jiang, Yuan-Ye; Yang, Daoshan
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	9
Pages of publication	2956 - 2962
a	6.7032 ± 0.0006 Å
b	8.5139 ± 0.0009 Å
c	22.447 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1281.1 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
257617 (current)	2020-10-06	cif/ Updating files of 7240310, 7240311 Original log message: Adding full bibliography for 7240310--7240311.cif.	7240310.cif
252846	2020-06-05	cif/ Updating files of 7240310, 7240311 Original log message: Adding full bibliography for 7240310--7240311.cif.	7240310.cif
250761	2020-04-15	cif/ Adding structures of 7240310, 7240311 via cif-deposit CGI script.	7240310.cif