Information card for entry 7244956

Structure parameters

• Formula: C12 H12 O6
• Calculated formula: C12 H12 O6
• SMILES: o1c2c(cc(C(=O)OCC)c1=O)ccc(O)c2.O
• Title of publication: Exploring the excited-state charge transfer fluorescence profile of 7-hydroxycoumarin and 2-methylimidazole – a combined X-ray diffraction and theoretical approach
• Authors of publication: Hawkins, Bryson A.; Najib, Elias; Du, Jonathan J.; Lai, Felcia; Platts, James A.; Groundwater, Paul W.; Hibbs, David E.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2022
• a: 6.6514 ± 0.0003 Å
• b: 7.1118 ± 0.0003 Å
• c: 12.5709 ± 0.0003 Å
• α: 103.594 ± 0.003°
• β: 96.171 ± 0.003°
• γ: 98.824 ± 0.004°
• Cell volume: 564.73 ± 0.04 ų
• Cell temperature: 139 ± 20 K
• Ambient diffraction temperature: 139 ± 20 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No