Information card for entry 4503808

Structure parameters

• Common name: dihyanthraquin_P41212_RT
• Chemical name: dihyanthraquin_P41212_RT
• Formula: C14 H8 O4
• Calculated formula: C14 H8 O4
• SMILES: c1(O)cccc2C(=O)c3cccc(c3C(=O)c12)O
• Title of publication: Hirshfeld Surfaces Identify Inadequacies in Computations of Intermolecular Interactions in Crystals: Pentamorphic 1,8-Dihydroxyanthraquinone
• Authors of publication: Rohl, Andrew L.; Moret, Massimo; Kaminsky, Werner; Claborn, Kacey; McKinnon, Joshua J.; Kahr, Bart
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 4517
• a: 5.7486 ± 0.0006 Å
• b: 5.7486 ± 0.0006 Å
• c: 31.437 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1038.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No