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Information card for entry 7053832
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Coordinates | 7053832.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | dibenzoylmethane |
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Formula | C15 H12 O2 |
Calculated formula | C15 H12 O2 |
SMILES | c1(ccccc1)C(C=C(c1ccccc1)O)=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 | 8.7652 ± 0.0008 Å |
b | 10.8627 ± 0.0009 Å |
c | 24.513 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2334 ± 0.3 Å3 |
Cell temperature | 280 ± 2 K |
Ambient diffraction temperature | 280 ± 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 | 0.0553 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.0915 |
Weighted residual factors for all reflections included in the refinement | 0.1108 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
Diffraction radiation wavelength | 1.54186 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7053832.html
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