Information card for entry 7056437

Structure parameters

• Common name: NCDAP
• Chemical name: 3-nitro-5-carbonyl-4-diazopyrazolate zwitterion
• Formula: C3 H N5 O3
• Calculated formula: C3 H N5 O3
• SMILES: O=N(=O)C1=NNC(=O)C1=N#N
• Title of publication: Synthesis and characterization of three pyrazolate inner diazonium salts: green, powerful and stable primary explosives
• Authors of publication: Du, Yao; Zhang, Ji-Chuan; peng, Panpan; Su, Hui; Li, Sheng-Hua; Pang, Si-Ping
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 9244 - 9249
• a: 5.5357 ± 0.0004 Å
• b: 9.1337 ± 0.0007 Å
• c: 11.5261 ± 0.0008 Å
• α: 90°
• β: 91.852 ± 0.006°
• γ: 90°
• Cell volume: 582.47 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No