Information card for entry 2101921

Structure parameters

• Chemical name: 5-ethynyl-5H-dibenzo[a,d]cyclohepten-5-ol
• Formula: C17 H12 O
• Calculated formula: C17 H12 O
• SMILES: OC1(c2ccccc2C=Cc2ccccc12)C#C
• Title of publication: Neutron Diffraction Study of Aromatic Hydrogen Bonds: 5-Ethynyl-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-ol at 20K
• Authors of publication: Steiner, T.; Mason, S. A.; Tamm, M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 843 - 848
• a: 11.8097 ± 0.0009 Å
• b: 8.2776 ± 0.0007 Å
• c: 12.003 ± 0.001 Å
• α: 90°
• β: 94.951 ± 0.004°
• γ: 90°
• Cell volume: 1168.99 ± 0.17 ų
• Cell temperature: 20 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.1207
• Weighted residual factors for significantly intense reflections: 0.1038
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.113
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.3135 Å
• Diffraction radiation type: thermalneutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No