Information card for entry 2230393

Structure parameters

• Chemical name: Tris(3-hydroxyimino-1-methylindolin-2-one) monohydrate
• Formula: C27 H26 N6 O7
• Calculated formula: C27 H26 N6 O7
• SMILES: CN1C(=O)/C(=N/O)c2ccccc12.O
• Title of publication: Tris(3-hydroxyimino-1-methylindolin-2-one) monohydrate
• Authors of publication: Miao, Yanqing; Zhang, Xiaoqing; Liu, Chunye; You, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1291
• a: 8.92 ± 0.003 Å
• b: 10.811 ± 0.004 Å
• c: 14.915 ± 0.005 Å
• α: 91.335 ± 0.003°
• β: 101.013 ± 0.003°
• γ: 112.784 ± 0.003°
• Cell volume: 1294.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes