Information card for entry 4003857

Structure parameters

• Formula: C9 H6 O2
• Calculated formula: C9 H6 O2
• SMILES: o1c2c(ccc1=O)cccc2
• Title of publication: Structural Origins of Elastic and 2D Plastic Flexibility of Molecular Crystals Investigated with Two Polymorphs of Conformationally Rigid Coumarin
• Authors of publication: Zhang, Keke; Sun, Changquan Calvin; Liu, Yu; Wang, Chenguang; Shi, Peng; Xu, Jun; Wu, Songgu; Gong, Junbo
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• a: 15.5258 ± 0.0015 Å
• b: 5.669 ± 0.0004 Å
• c: 7.9119 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 696.37 ± 0.1 ų
• Cell temperature: 303.2 ± 0.1 K
• Ambient diffraction temperature: 303.2 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No