Information card for entry 7221568

Structure parameters

• Formula: C20 H17 Br O
• Calculated formula: C20 H17 Br O
• SMILES: Brc1ccc(C(OC)(c2ccccc2)c2ccccc2)cc1
• Title of publication: Aspects of crystal engineering arising from packing behavior of functional mono para-substituted trityl compounds
• Authors of publication: Knepper, Ingo; Seichter, Wilhelm; Skobridis, Konstantinos; Theodorou, Vassiliki; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 33
• Pages of publication: 6355
• a: 12.152 ± 0.0003 Å
• b: 13.7838 ± 0.0003 Å
• c: 9.579 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1604.49 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No