Crystallography Open Database

Information card for entry 2311905

2311904 << 2311905 >> 2311906

Preview

Coordinates	2311905.cif
Original IUCr paper	HTML

Structure parameters

Formula	C10 H9 N3 O3 S2
Calculated formula	C10 H9 N3 O3 S2
SMILES	C1(=NNC(=O)c2ccc(cc2)N(=O)=O)SCCS1
Title of publication	Planarity of benzoylthiocarbazate tuberculostatics. IV. Polymorphs of N'-(1,3-dithiolan-2-ylidene)-4-nitrobenzohydrazide.
Authors of publication	Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Główka, Marek L
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	797 - 802
a	5.0506 ± 0.0002 Å
b	8.0441 ± 0.0003 Å
c	14.1954 ± 0.0005 Å
α	96.877 ± 0.001°
β	95.134 ± 0.002°
γ	96.306 ± 0.001°
Cell volume	566.02 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246162 (current)	2019-12-26	cif/ Adding structures of 2311904, 2311905, 2311906, 2311907 via cif-deposit CGI script.	2311905.cif