Information card for entry 8107559

Structure parameters

• Formula: C10 H5 N5 O5
• Calculated formula: C10 H5 N5 O5
• SMILES: n12nccc1Nc1c(C2=O)cc(N(=O)=O)cc1N(=O)=O
• Title of publication: The crystal structure of 5,7-dinitropyrazolo[5,1-b]quinazolin-9(4H)-one, C10H5N5O5
• Authors of publication: Jin, Shouwen; Zhang, Qiong; Zhen, Yaoqi; Shi, Chengzhe; Wang, Daqi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 4
• Pages of publication: 775 - 777
• a: 10.9546 ± 0.0011 Å
• b: 7.3433 ± 0.0008 Å
• c: 13.2567 ± 0.0015 Å
• α: 90°
• β: 102.972 ± 0.005°
• γ: 90°
• Cell volume: 1039.19 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0959
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No