Information card for entry 2102501

Structure parameters

• Chemical name: 1-phenyl-4-nitro-5-bromo-imidazole
• Formula: C10 H8 Br N3 O2
• Calculated formula: C10 H8 Br N3 O2
• SMILES: c1(n(c(c(n1)N(=O)=O)Br)c1ccccc1)C
• Title of publication: Structural phase transitions, and Br···N and Br···Br interactions in 1-phenyl-2-methyl-4-nitro-5-bromoimidazole
• Authors of publication: Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: 333 - 342
• a: 7.0281 ± 0.001 Å
• b: 6.9388 ± 0.0009 Å
• c: 11.5612 ± 0.0015 Å
• α: 90°
• β: 106.735 ± 0.012°
• γ: 90°
• Cell volume: 539.92 ± 0.13 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No