Information card for entry 2102180

Structure parameters

• Formula: C15 H10 Cl2 O
• Calculated formula: C15 H10 Cl2 O
• SMILES: C#CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O
• 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: 5.728 ± 0.0001 Å
• b: 11.362 ± 0.0002 Å
• c: 11.521 ± 0.0001 Å
• α: 117.24 ± 0.001°
• β: 99.25 ± 0.001°
• γ: 96.86 ± 0.001°
• Cell volume: 641.866 ± 0.019 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: 0.0668
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 5.444
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No