Information card for entry 7113276

Structure parameters

• Common name: 2, 2, 4, 4-Tetramethyl -1,3 di(4-hydroxylphenyl)acetone
• Formula: C19 H22 O3
• Calculated formula: C19 H22 O3
• SMILES: O=C(C(C)(C)c1ccc(O)cc1)C(C)(C)c1ccc(O)cc1
• Title of publication: Hydrogen-bond quenching of photodecarbonylation in the solid state and recovery of reactivity by co-crystallization
• Authors of publication: Zhang, Jing; Gembicky, Milan; Messerschmidt, Marc; Coppens, Philip
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 23
• Pages of publication: 2399 - 2401
• a: 10.0719 ± 0.0002 Å
• b: 11.2639 ± 0.0002 Å
• c: 14.2688 ± 0.0003 Å
• α: 90°
• β: 98.771 ± 0.001°
• γ: 90°
• Cell volume: 1599.85 ± 0.05 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7101965
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No