Information card for entry 7200195

Structure parameters

• Formula: C14 H9 Br N4 O2
• Calculated formula: C14 H9 Br N4 O2
• SMILES: Brc1cccc(c2nnn(c2)c2ccccc2N(=O)=O)c1
• 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: 9.2835 ± 0.0011 Å
• b: 7.2943 ± 0.0009 Å
• c: 20.794 ± 0.002 Å
• α: 90°
• β: 97.444 ± 0.002°
• γ: 90°
• Cell volume: 1396.2 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No