Information card for entry 2217072

Structure parameters

• Chemical name: 6,11-Dihydroxynaphthacene-5,12-dione
• Formula: C18 H10 O4
• Calculated formula: C18 H10 O4
• SMILES: O=C1c2ccccc2C(=C2C1=C(O)c1ccccc1C2=O)O
• Title of publication: 6,11-Dihydroxynaphthacene-5,12-dione
• Authors of publication: Tomura, Masaaki; Yamaguchi, Hiroyuki; Ono, Katsuhiko; Saito, Katsuhiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o172 - o173
• a: 8.85 ± 0.02 Å
• b: 3.75 ± 0.008 Å
• c: 18.74 ± 0.04 Å
• α: 90°
• β: 94.55 ± 0.03°
• γ: 90°
• Cell volume: 620 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2016
• Residual factor for significantly intense reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.2722
• Weighted residual factors for all reflections included in the refinement: 0.3543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No