Information card for entry 7153656

Structure parameters

• Formula: C14 H18 Br2
• Calculated formula: C14 H18 Br2
• SMILES: Br[C@H]1[C@@H]2[C@H]3[C@@H](Br)[C@@H]4CC[C@H]3[C@H]3[C@@H]4[C@@H]2CC[C@@H]13.Br[C@@H]1[C@H]2[C@@H]3[C@H](Br)[C@H]4CC[C@@H]3[C@@H]3[C@H]4[C@H]2CC[C@H]13
• Title of publication: A step toward polytwistane: synthesis and characterization of C2-symmetric tritwistane.
• Authors of publication: Olbrich, Martin; Mayer, Peter; Trauner, Dirk
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 108 - 112
• a: 13.033 ± 0.001 Å
• b: 7.7467 ± 0.0006 Å
• c: 12.4282 ± 0.0009 Å
• α: 90°
• β: 101.998 ± 0.007°
• γ: 90°
• Cell volume: 1227.37 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No