Information card for entry 2216246

Structure parameters

• Chemical name: 1,3,5-Tris(bromomethyl)-2,4,6-tris(2-methoxycarbonyl-2-methylpropyl)benzene
• Formula: C27 H39 Br3 O6
• Calculated formula: C27 H39 Br3 O6
• SMILES: c1(c(c(c(c(c1CBr)CC(C)(C)C(=O)OC)CBr)CC(C)(C)C(=O)OC)CBr)CC(C)(C)C(=O)OC
• Title of publication: 1,3,5-Tris(bromomethyl)-2,4,6-tris(2-methoxycarbonyl-2-methylpropyl)benzene
• Authors of publication: Pierre Baillargeon; Yves Dory; Andreas Decken
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4905 - o4905
• a: 9.816 ± 0.0009 Å
• b: 10.911 ± 0.0009 Å
• c: 14.4422 ± 0.0013 Å
• α: 83.279 ± 0.002°
• β: 70.934 ± 0.002°
• γ: 89.364 ± 0.002°
• Cell volume: 1451.3 ± 0.2 ų
• Cell temperature: 213 ± 1 K
• Ambient diffraction temperature: 213 ± 1 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: 0.0321
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes