Information card for entry 2013420

Structure parameters

• Common name: DBM
• Chemical name: 1,3-dibromo-2,4,6-trimethylbenzene
• Formula: C9 H10 Br2
• Calculated formula: C9 H10 Br2
• SMILES: Brc1c(c(Br)c(cc1C)C)C
• Title of publication: The low-temperature phase of 1,3-dibromo-2,4,6-trimethylbenzene: a single-crystal neutron diffraction study at 120 and 14K
• Authors of publication: Hernandez, Olivier; Cousson, Alain; Plazanet, Marie; Nierlich, Martine; Meinnel, Jean
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o445 - o450
• a: 7.721 ± 0.014 Å
• b: 14.46 ± 0.03 Å
• c: 8.924 ± 0.017 Å
• α: 90°
• β: 112.87 ± 0.02°
• γ: 90°
• Cell volume: 918 ± 3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections included in the refinement: 0.0235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0624
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.8308 Å
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes