Information card for entry 7200204

Structure parameters

• Formula: C14 H9 Br N4 O2
• Calculated formula: C14 H9 Br N4 O2
• SMILES: Brc1ccc(c2nnn(c2)c2ccc(N(=O)=O)cc2)cc1
• Title of publication: “Click” synthesis of isomeric compounds for assessing the efficiency of the bifurcated Br⋯NO2 synthon
• Authors of publication: Ramana, C. V.; Chatterjee, Soumitra; Durugkar, Kulbhushan A.; Gonnade, Rajesh G.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 143
• a: 9.6141 ± 0.0015 Å
• b: 12.0915 ± 0.0019 Å
• c: 12.9 ± 0.002 Å
• α: 87.535 ± 0.002°
• β: 71.407 ± 0.002°
• γ: 76.183 ± 0.002°
• Cell volume: 1379.3 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No