Information card for entry 8102156

Structure parameters

• Chemical name: 3'-nitro-4',7-dihydroxyisoflavone
• Formula: C15 H9 N O6
• Calculated formula: C15 H9 N O6
• SMILES: N(=O)(=O)c1c(O)ccc(c1)c1coc2c(c1=O)ccc(O)c2
• Title of publication: Crystal structure of 3'-nitro-4',7-dihydroxyisoflavone, C~15~H~9~NO~6~
• Authors of publication: Tan, Da-Jin; Zhang, Zun-Ting
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 293 - 294
• a: 7.886 ± 0.003 Å
• b: 8.046 ± 0.003 Å
• c: 11.116 ± 0.004 Å
• α: 87.853 ± 0.006°
• β: 69.68 ± 0.006°
• γ: 71.245 ± 0.006°
• Cell volume: 624.1 ± 0.4 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: 0.1056
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No