Information card for entry 2102505

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: n1(c2ccccc2)c(C)nc(N(=O)=O)c1Br
• 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: 6.9723 ± 0.0005 Å
• b: 6.8169 ± 0.0004 Å
• c: 22.9 ± 0.0012 Å
• α: 90°
• β: 106.478 ± 0.006°
• γ: 90°
• Cell volume: 1043.72 ± 0.12 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No