Crystallography Open Database

Information card for entry 8105095

Preview

Coordinates	8105095.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-chloro-1-hydrazino-2,4,6-trinitrobenzene
Formula	C6 H4 Cl N5 O6
Calculated formula	C6 H4 Cl N5 O6
SMILES	Clc1c(N(=O)=O)cc(N(=O)=O)c(NN)c1N(=O)=O
Title of publication	The crystal structure of 3-chloro-1-hydrazino-2,4,6-trinitrobenzene, C6H4ClN5O6
Authors of publication	Mei, Xue; Yong, Xiang; Jian, Wang; Yushan, Zhang; Yuehua, Yao; Jianlong, Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	317 - 318
a	10.2139 ± 0.0013 Å
b	5.6835 ± 0.0006 Å
c	17.597 ± 0.002 Å
α	90°
β	106.484 ± 0.004°
γ	90°
Cell volume	979.5 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
274785 (current)	2022-05-02	cif/ Adding structures of 8105095 via cif-deposit CGI script.	8105095.cif