Information card for entry 1501639

Structure parameters

• Formula: C27 H21 Br
• Calculated formula: C27 H21 Br
• SMILES: c1ccc2c(c1)C1(c3c2cccc3)c2ccccc2c2c1cccc2.CCBr
• Title of publication: Molecular Tectonics. Use of Br...aryl Supramolecular Interactions for the construction of Organized Networks from 9,9'-spirobifluorene in the Crystalline State.
• Authors of publication: Ulrich Darbost; Janie Cabana; Eric Demers; Thierry Maris; James D. Wuest
• Journal of publication: CheM
• Year of publication: 2011
• Journal volume: 1
• Pages of publication: 52 - 12369
• a: 10.4523 ± 0.0002 Å
• b: 17.8465 ± 0.0003 Å
• c: 11.039 ± 0.0002 Å
• α: 90°
• β: 90.004 ± 0.001°
• γ: 90°
• Cell volume: 2059.18 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No