Crystallography Open Database

Information card for entry 8105147

Preview

Coordinates	8105147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 N3 O2 S
Calculated formula	C9 H13 N3 O2 S
SMILES	S(=O)(=O)(/N=C/N(C)C)c1ccc(N)cc1
Title of publication	Crystal structure of (E)-N′-((4-aminophenyl)sulfonyl)-N,N-dimethylformimidamide, C9H13N3O2S
Authors of publication	Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; Ghabbour, Hazem A.; Obaidullaha, Ahmad J.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	483 - 484
a	8.0984 ± 0.0004 Å
b	17.3203 ± 0.001 Å
c	9.6802 ± 0.0004 Å
α	90°
β	124.031 ± 0.003°
γ	90°
Cell volume	1125.26 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1275
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
274913 (current)	2022-05-05	cif/ Adding structures of 8105147 via cif-deposit CGI script.	8105147.cif