Information card for entry 2005784

Structure parameters

• Common name: 4,5-dihydroxy-1-nitro-anthraquinone
• Chemical name: 4,5-dihydroxy-1-nitro-9,10-anthracenedione
• Formula: C14 H7 N O6
• Calculated formula: C14 H7 N O6
• SMILES: N(=O)(=O)c1ccc(O)c2C(=O)c3c(O)cccc3C(=O)c12
• Title of publication: 4,5-Dihydroxy-1-nitroanthracene-9,10-dione
• Authors of publication: Yatsenko, A. V.; Paseshnichenko, K. A.; Popov, S. I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3258 - 3260
• a: 10.739 ± 0.003 Å
• b: 15.452 ± 0.005 Å
• c: 14.522 ± 0.005 Å
• α: 90°
• β: 109.59 ± 0.03°
• γ: 90°
• Cell volume: 2270.3 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1204
• Weighted residual factors for significantly intense reflections: 0.1065
• Goodness-of-fit parameter for all reflections: 0.912
• Goodness-of-fit parameter for significantly intense reflections: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No