Information card for entry 2300372

Structure parameters

• Formula: C17 H14 O
• Calculated formula: C17 H14 O
• SMILES: c1ccccc1C(=O)/C=C/C=C/c1ccccc1
• Title of publication: Synthesis, structure, growth and characterization of an organic crystal: 1,5-diphenylpenta-2,4-dien-1-one
• Authors of publication: Rajasekar, M.; Muthu, K.; Bhagavannarayana, G.; Meenakshisundaram, S. P.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2012
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 914 - 920
• a: 15.4307 ± 0.0009 Å
• b: 10.2659 ± 0.0005 Å
• c: 16.4124 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2599.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes