Information card for entry 2102182

Structure parameters

• Formula: C27 H20 O
• Calculated formula: C27 H15 O
• SMILES: C#CC(O)(c1ccc(c2ccccc2)cc1)c1ccc(c2ccccc2)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: 5.6413 ± 0.0003 Å
• b: 10.2599 ± 0.0005 Å
• c: 17.3238 ± 0.0009 Å
• α: 100.45 ± 0.002°
• β: 97.79 ± 0.002°
• γ: 95.477 ± 0.002°
• Cell volume: 969.51 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No