Information card for entry 2009515

Structure parameters

• Formula: C13 H13 Br Cl2 O2
• Calculated formula: C13 H13 Br Cl2 O2
• SMILES: O1C([C@@H]2[C@](c3ccc(cc13)OC)(C2(Cl)Cl)Br)(C)C.O1C([C@H]2[C@@](c3ccc(cc13)OC)(C2(Cl)Cl)Br)(C)C
• Title of publication: Structure of a cyclopropachromene
• Authors of publication: Brown, Philip E.; Clegg, William; Steele, John E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 424 - 425
• a: 12.434 ± 0.002 Å
• b: 10.244 ± 0.002 Å
• c: 11.134 ± 0.002 Å
• α: 90°
• β: 100.851 ± 0.014°
• γ: 90°
• Cell volume: 1392.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections: 0.1213
• Weighted residual factors for significantly intense reflections: 0.1196
• Goodness-of-fit parameter for all reflections: 1.105
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No