Information card for entry 2018118

Structure parameters

• Chemical name: 1,3,5-tris(Bromomethyl)benzene
• Formula: C9 H9 Br3
• Calculated formula: C9 H9 Br3
• SMILES: BrCc1cc(cc(c1)CBr)CBr
• Title of publication: 1,3,5-Tris(bromomethyl)benzene
• Authors of publication: Fernandes, José A.; Vilela, Sérgio M. F.; Ribeiro-Claro, Paulo J. A.; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o198 - o200
• a: 4.6061 ± 0.0002 Å
• b: 8.2473 ± 0.0002 Å
• c: 14.7545 ± 0.0004 Å
• α: 99.756 ± 0.002°
• β: 93.909 ± 0.002°
• γ: 96.506 ± 0.002°
• Cell volume: 546.64 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes