Information card for entry 2105676

Structure parameters

• Formula: C10 H10 O2
• Calculated formula: C10 H10 O2
• SMILES: OC(=C\C(=O)C)/c1ccccc1
• Title of publication: X-ray and neutron diffraction study of benzoylacetone in the temperature range 8–300 K: comparison with other <i>cis</i>-enol molecules
• Authors of publication: Herbstein, Frank H.; Iversen, Bo Brummerstedt; Kapon, Moshe; Larsen, Finn Krebs; Madsen, Georg Kent Hellerup; Reisner, George M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 767 - 787
• a: 8.027 ± 0.007 Å
• b: 5.483 ± 0.002 Å
• c: 19.478 ± 0.013 Å
• α: 90°
• β: 110.42 ± 0.05°
• γ: 90°
• Cell volume: 803.4 ± 1 ų
• Cell temperature: 20 ± 1 K
• Ambient diffraction temperature: 20 ± 1 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 2.25
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.012 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes