Information card for entry 7056435

Structure parameters

• Formula: C3 H2 Cl2 N4
• Calculated formula: C3 Cl2 N4
• SMILES: Clc1nnc(Cl)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: 8.814 ± 0.003 Å
• b: 9.208 ± 0.003 Å
• c: 14.261 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1157.4 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No