Information card for entry 4503803

Structure parameters

• Common name: dihyanthraquin_P41_LT
• Chemical name: dihyanthraquin_P41_LT
• Formula: C14 H8 O4
• Calculated formula: C14 H8 O4
• SMILES: C1(=O)c2c(cccc2C(=O)c2cccc(c12)O)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: 5.723 ± 0.0003 Å
• b: 5.723 ± 0.0003 Å
• c: 30.923 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1012.81 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No