Information card for entry 2102181

Structure parameters

• Formula: C15 H10 Br2 O
• Calculated formula: C15 H10 Br2 O
• SMILES: Brc1ccc(C(O)(c2ccc(Br)cc2)C#C)cc1
• Title of publication: Crystal engineering in the <i>gem</i>-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H···O hydrogen bonds
• Authors of publication: Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1071 - 1079
• a: 5.7906 ± 0.0012 Å
• b: 11.325 ± 0.002 Å
• c: 11.907 ± 0.002 Å
• α: 115.67 ± 0.03°
• β: 99.43 ± 0.03°
• γ: 97.91 ± 0.03°
• Cell volume: 674.9 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No