Information card for entry 4037497

Structure parameters

• Formula: C28 H20 Br2
• Calculated formula: C28 H20 Br2
• SMILES: Brc1cc2C(=C3C(=CC=C(Br)C3)c2cc1)[C@@H]1[C@H]([C@@H](c2ccc3ccccc3c12)C)C
• Title of publication: Asymmetric Synthesis of Second-Generation Light-Driven Molecular Motors.
• Authors of publication: van Leeuwen, Thomas; Danowski, Wojciech; Otten, Edwin; Wezenberg, Sander J.; Feringa, Ben L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 10
• Pages of publication: 5027 - 5033
• a: 7.2152 ± 0.0003 Å
• b: 14.0726 ± 0.0007 Å
• c: 20.7911 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2111.06 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.017
• Residual factor for significantly intense reflections: 0.0157
• Weighted residual factors for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.0395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No