Information card for entry 2238120

Structure parameters

• Chemical name: 1,3,5-Tris(bromomethyl)-2,4,6-trimethoxybenzene
• Formula: C12 H15 Br3 O3
• Calculated formula: C12 H15 Br3 O3
• SMILES: COc1c(CBr)c(OC)c(c(c1CBr)OC)CBr
• Title of publication: 1,3,5-Tris(bromomethyl)-2,4,6-trimethoxybenzene
• Authors of publication: Koch, Niklas; Seichter, Wilhelm; Mazik, Monika
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o679
• a: 9.7508 ± 0.0005 Å
• b: 15.0974 ± 0.0007 Å
• c: 16.55 ± 0.0007 Å
• α: 114.433 ± 0.002°
• β: 92.903 ± 0.002°
• γ: 97.51 ± 0.002°
• Cell volume: 2184.29 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes