Information card for entry 7053831

Structure parameters

• Chemical name: dibenzoylmethane
• Formula: C15 H12 O2
• Calculated formula: C15 H12 O2
• SMILES: c1(ccccc1)C(=O)/C=C(/c1ccccc1)O
• Title of publication: Hydrogen atom behaviour imaged in a short intramolecular hydrogen bond using the combined approach of X-ray and neutron diffraction
• Authors of publication: Thomas, Lynne H.; Florence, Alastair J.; Wilson, Chick C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 2486
• a: 8.7228 ± 0.001 Å
• b: 10.7969 ± 0.0012 Å
• c: 24.423 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2300.1 ± 0.5 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No