Information card for entry 8107258

Structure parameters

• Formula: C12 H10 N2 O6
• Calculated formula: C12 H10 N2 O6
• SMILES: c12ccccc1OC=C(C2=O)C(CN(=O)=O)CN(=O)=O
• Title of publication: Crystal structure of 3-(1,3-dinitropropan-2-yl)-4H-chromen-4-one, C12H10N2O6
• Authors of publication: Li, Wu-Wu; Zheng, Min-Yan; Han, Ning-Ning; Yang, Meng; Li, Jiao; Cao, Sha-Sha
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 939 - 940
• a: 14.6017 ± 0.001 Å
• b: 6.8095 ± 0.0004 Å
• c: 13.0101 ± 0.0008 Å
• α: 90°
• β: 113.075 ± 0.007°
• γ: 90°
• Cell volume: 1190.1 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No