Information card for entry 1508498

Structure parameters

• Formula: C3 H5 Br N2 O
• Calculated formula: C3 H5 Br N2 O
• SMILES: [Br-].On1cc[nH+]c1
• Title of publication: Crystal Structures of 1-Hydroxyimidazole and Its Salts
• Authors of publication: Laus, Gerhard; Kahlenberg, Volker
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 1492 - 1501
• a: 4.4182 ± 0.0002 Å
• b: 11.0416 ± 0.0006 Å
• c: 11.2015 ± 0.0006 Å
• α: 90°
• β: 94.081 ± 0.004°
• γ: 90°
• Cell volume: 545.07 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0225
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No