Crystallography Open Database

Information card for entry 7160163

Preview

Coordinates	7160163.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2'-Dinitrodiphenyl sulfide
Formula	C12 H8 N2 O4 S
Calculated formula	C12 H8 N2 O4 S
Title of publication	Redox condensation of <i>o</i>-halonitrobenzenes, sulfur and isothiocyanates: access to 2-aminobenzothiazoles.
Authors of publication	Nguyen, Le Anh; Mac, Dinh Hung; Retailleau, Pascal; Nguyen, Thanh Binh
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	43
Pages of publication	8586 - 8590
a	7.85 ± 0.003 Å
b	7.904 ± 0.0016 Å
c	19.553 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1213.2 ± 0.6 Å³
Cell temperature	293 ± 20 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
296674 (current)	2024-12-06	cif/ Updating files of 7160163 Original log message: Adding full bibliography for 7160163.cif.	7160163.cif
294998	2024-10-03	cif/ Adding structures of 7160163 via cif-deposit CGI script.	7160163.cif