Information card for entry 4500809

Structure parameters

• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: O(c1ccc(CC=C)cc1)C(=O)c1ccccc1
• Title of publication: About Aged Heterogeneous Liquid Inclusions Inside Organic Crystals in Relation to Crystal Formation, Structure, and Morphology
• Authors of publication: Waldschmidt, Audrey; Rietveld, Ivo; Couvrat, Nicolas; Dupray, Valérie; Sanselme, Morgane; Berton, Benjamin; Nicolai, Béatrice; Mahé, Nathalie; Petit, Samuel; Céolin, René; Coquerel, Gérard
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2580
• a: 5.5343 ± 0.0008 Å
• b: 14.61 ± 0.002 Å
• c: 15.176 ± 0.002 Å
• α: 90°
• β: 92.342 ± 0.002°
• γ: 90°
• Cell volume: 1226 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No