Crystallography Open Database

Information card for entry 2012528

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Structure parameters

Chemical name	2-amino-3-bromo-5-nitrobenzonitrile
Formula	C7 H4 Br N3 O2
Calculated formula	C7 H4 Br N3 O2
SMILES	c1(N)c(Br)cc(N(=O)=O)cc1C#N
Title of publication	Hydrogen bonding in C-substituted nitroanilines: sheets built from alternating <i>R</i>f̱{_2^2}(12) and <i>R</i>f̱{_6^6}(36) rings in 2-bromo-6-cyano-4-nitroaniline
Authors of publication	Glidewell, Christopher; Low, John N.; McWilliam, Susan A.; Skakle, Janet M. S.; Wardell, James L.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	2
Pages of publication	o100 - o102
a	4.2494 ± 0.0002 Å
b	14.9094 ± 0.0007 Å
c	13.0958 ± 0.0007 Å
α	90°
β	96.138 ± 0.002°
γ	90°
Cell volume	824.94 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.061
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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