Information card for entry 2105859

Structure parameters

• Common name: m-dibromobenzene
• Chemical name: 1,3-dibromobenzene
• Formula: C6 H4 Br2
• Calculated formula: C6 H4 Br2
• SMILES: Brc1cccc(c1)Br
• 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: 4.1264 ± 0.0004 Å
• b: 12.9505 ± 0.0013 Å
• c: 26.257 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1403.1 ± 0.2 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No