Information card for entry 2018963

Structure parameters

• Chemical name: <i>cis</i>,<i>trans</i>,<i>cis</i>-1,2,3,4-Tetrakis(bromomethyl)cyclobutane
• Formula: C8 H12 Br4
• Calculated formula: C8 H12 Br4
• SMILES: BrC[C@@H]1[C@H](CBr)[C@H]([C@H]1CBr)CBr
• Title of publication: Bromine‒bromine interactions in the packing of <i>cis</i>,<i>trans</i>,<i>cis</i>-1,2,3,4-tetrakis(bromomethyl)cyclobutane
• Authors of publication: Kelch, André; Dix, Ina; Hopf, Henning; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 627 - 629
• a: 7.41 ± 0.004 Å
• b: 9.742 ± 0.004 Å
• c: 8.64 ± 0.003 Å
• α: 90°
• β: 110.7 ± 0.03°
• γ: 90°
• Cell volume: 583.4 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 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 all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes