Information card for entry 7221566

Structure parameters

• Formula: C19 H15 Br O
• Calculated formula: C19 H15 Br O
• SMILES: Brc1ccc(cc1)C(O)(c1ccccc1)c1ccccc1
• 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: 10.7736 ± 0.0002 Å
• b: 15.2684 ± 0.0003 Å
• c: 18.6621 ± 0.0003 Å
• α: 90°
• β: 104.275 ± 0.001°
• γ: 90°
• Cell volume: 2975.05 ± 0.09 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No