Crystallography Open Database

Information card for entry 8105530

Preview

Coordinates	8105530.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-phenyl-2-(propan-2-ylidene)hydrazine-1-carbothioamide
Formula	C10 H13 N3 S
Calculated formula	C10 H13 N3 S
SMILES	S=C(Nc1ccccc1)NN=C(C)C
Title of publication	Crystal structure of N-phenyl-2-(propan-2-ylidene)hydrazine-1-carbothioamide, C10H13N3S
Authors of publication	Hussien, Nasry Jassim; Yusoff, Siti Fairus M.; Al-Jeboori, Mohamad J.; Farina, Yang; Abosadiya, Hamza M.; Yousif, Enaam I.; Ahmed, Riyadh M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	31 - 32
a	12.2265 ± 0.0007 Å
b	7.6323 ± 0.0005 Å
c	11.6491 ± 0.0006 Å
α	90°
β	102.637 ± 0.002°
γ	90°
Cell volume	1060.72 ± 0.11 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	4
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	0.0611
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
276282 (current)	2022-06-27	cif/ Adding structures of 8105530 via cif-deposit CGI script.	8105530.cif