Information card for entry 4503641

Structure parameters

• Formula: C22 H10 O4
• Calculated formula: C22 H10 O4
• SMILES: c12ccccc1C(=O)c1c(cc3c(c1)C(=O)c1c(C3=O)cccc1)C2=O
• Title of publication: Packing of Planar Organic Molecules: Interplay of van der Waals and Electrostatic Interaction
• Authors of publication: Käfer, Daniel; El Helou, Mira; Gemel, Christian; Witte, Gregor
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 3053
• a: 4.6889 ± 0.0008 Å
• b: 7.3537 ± 0.001 Å
• c: 11.0965 ± 0.0013 Å
• α: 98.666 ± 0.01°
• β: 93.323 ± 0.011°
• γ: 98.592 ± 0.012°
• Cell volume: 372.73 ± 0.09 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No