Information card for entry 4503807

Structure parameters

• Common name: dihyanthraquin_P21/n_LT
• Chemical name: dihyanthraquin_P21/n_LT
• Formula: C14 H8 O4
• Calculated formula: C14 H8 O4
• SMILES: O=C1c2c(C(=O)c3c1c(O)ccc3)cccc2O
• 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: 7.293 ± 0.0005 Å
• b: 9.5001 ± 0.0007 Å
• c: 14.7208 ± 0.0011 Å
• α: 90°
• β: 91.634 ± 0.002°
• γ: 90°
• Cell volume: 1019.5 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No