Information card for entry 7247790

Structure parameters

• Formula: C15 H12 O2
• Calculated formula: C15 H12 O2
• SMILES: O/C(=C\C(=O)c1ccccc1)c1ccccc1
• Title of publication: Insight into polymorphism in weakly polar systems using favorable connection motifs
• Authors of publication: Liu, Yumin; Gong, Junbo; Yan, Dongpeng; Wang, Jingkang
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 2
• Pages of publication: 153 - 159
• a: 8.6333 ± 0.0007 Å
• b: 10.6401 ± 0.0007 Å
• c: 24.273 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2229.7 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 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: 0.069
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No