Information card for entry 4503214

Structure parameters

• Formula: C16 H14 O
• Calculated formula: C16 H14 O
• SMILES: c1(/C=C/C(=O)c2ccccc2)ccc(cc1)C
• Title of publication: Disappearing and Reappearing Polymorphism inp-Methylchalcone
• Authors of publication: Barsky, Inna; Bernstein, Joel; Stephens, Peter W.; Stone, Kevin H.; Cheung, Eugene; Hickey, Magali B.; Henck, Jan-Olav
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 63
• a: 5.8731 ± 0.0017 Å
• b: 16.762 ± 0.005 Å
• c: 12.554 ± 0.004 Å
• α: 90°
• β: 93.499 ± 0.009°
• γ: 90°
• Cell volume: 1233.6 ± 0.6 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No