Information card for entry 2234704

Structure parameters

• Chemical name: 2-Amino-4-nitrophenol‒1-(2,4,6-trihydroxyphenyl)ethanone (1/1)
• Formula: C14 H14 N2 O7
• Calculated formula: C14 H14 N2 O7
• SMILES: c1(ccc(cc1N)N(=O)=O)O.c1c(cc(c(c1O)C(=O)C)O)O
• Title of publication: 2-Amino-4-nitrophenol‒1-(2,4,6-trihydroxyphenyl)ethanone (1/1)
• Authors of publication: Kocabıyık, Can; Paşaoğlu, Hümeyra; Basılı, Taşkın; Ağar, Erbil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1527 - o1528
• a: 7.7255 ± 0.0006 Å
• b: 13.2184 ± 0.0011 Å
• c: 15.8335 ± 0.0012 Å
• α: 90°
• β: 118.148 ± 0.005°
• γ: 90°
• Cell volume: 1425.7 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes