Information card for entry 2012528

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 ų
• 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 Fobs: Yes