Information card for entry 1519838

Structure parameters

• Formula: C22 H18 O2
• Calculated formula: C22 H18 O2
• SMILES: [C@@H]([C@](c1ccccc1)(C#Cc1ccccc1)O)(c1ccccc1)O.[C@H]([C@@](c1ccccc1)(C#Cc1ccccc1)O)(c1ccccc1)O
• Title of publication: 1,2,4-Triphenyl-but-3-yne-1,2-diol
• Authors of publication: Knight, D.W.; Coles, Simon J.; Hursthouse, Michael B.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 296
• a: 15.5139 ± 0.0003 Å
• b: 5.632 ± 0.0001 Å
• c: 18.7366 ± 0.0004 Å
• α: 90°
• β: 93.038 ± 0.001°
• γ: 90°
• Cell volume: 1634.8 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No