Information card for entry 8105987

Structure parameters

• Formula: C9 H8 N4 O7
• Calculated formula: C9 H8 N4 O7
• SMILES: c1(c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)ON=C(C)C
• Title of publication: The crystal structure of propan-2-one O-(2,4,6-trinitrophenyl) oxime, C9H8N4O7
• Authors of publication: Lizhen, Chen; Yunzhang, Liu; Jianlong, Wang; Jun, Chen; Hongxia, Pan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 6
• Pages of publication: 1223 - 1224
• a: 21.0595 ± 0.0011 Å
• b: 14.8565 ± 0.0008 Å
• c: 7.6437 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2391.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No