Information card for entry 2105862

Structure parameters

• Common name: o-dibromobenzene
• Chemical name: 1,2-dibromobenzene
• Formula: C6 H4 Br2
• Calculated formula: C6 H4 Br2
• SMILES: Brc1ccccc1Br
• Title of publication: Structure‒melting relations in isomeric dibromobenzenes
• Authors of publication: Dziubek, Kamil F.; Katrusiak, Andrzej
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 492 - 497
• a: 7.6473 ± 0.001 Å
• b: 15.155 ± 0.0015 Å
• c: 11.5909 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1343.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.399
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No