Information card for entry 2208596

Structure parameters

• Chemical name: (E)-3,4-bis(bromomethyl)-2,2,5,5-tetramethylhex-3-ene
• Formula: C12 H22 Br2
• Calculated formula: C12 H22 Br2
• SMILES: BrCC(=C(\C(C)(C)C)CBr)/C(C)(C)C
• Title of publication: A sterically crowded molecule: (<i>E</i>)-3,4-bis(bromomethyl)-2,2,5,5-tetramethylhex-3-ene
• Authors of publication: Hänel, Ralf; Bubenitschek, Peter; Hopf, Henning; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1480 - o1482
• a: 15.658 ± 0.004 Å
• b: 7.3521 ± 0.0012 Å
• c: 11.284 ± 0.002 Å
• α: 90°
• β: 93.53 ± 0.02°
• γ: 90°
• Cell volume: 1296.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes