Crystallography Open Database

Information card for entry 8102723

Preview

Coordinates	8102723.cif

Structure parameters

Chemical name	(<i>Z</i>)-1-(2,4-dinitrophenyl)-2-(3-methyl-2- nitrocyclohex-2-enylidene)hydrazine, C~13~H~13~N~5~O~6~
Formula	C13 H13 N5 O6
Calculated formula	C13 H13 N5 O6
SMILES	N(Nc1ccc(N(=O)=O)cc1N(=O)=O)=C1C(N(=O)=O)=C(CCC1)C
Title of publication	Crystal structure of (Z)-1-(2,4-dinitrophenyl)-2-(3-methyl-2-nitrocyclohex-2-enylidene)hydrazine, C13H13N5O6
Authors of publication	Hai-Yun Zhu; Ya-Ning Guo; De-Suo Yang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	2
Pages of publication	359
a	14.501 ± 0.002 Å
b	6.362 ± 0.001 Å
c	17.166 ± 0.002 Å
α	90°
β	110.913 ± 0.009°
γ	90°
Cell volume	1479.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.053
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102723.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102723.cif
13462	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102723 via cif-deposit CGI script.	8102723.cif