Information card for entry 7054530

Structure parameters

• Formula: C8 H8 N8 O9
• Calculated formula: C8 H8 N8 O9
• SMILES: c1(c(c(cc(c1)N(=O)=O)N(=O)=O)/C=N/NC(=[NH2+])N)N(=O)=O.N(=O)(=O)[O-]
• Title of publication: Synthesis and characterization of a new family of energetic salts based on a guanidinium cation containing a picryl moiety
• Authors of publication: Wu, Bo; Wang, Zhixin; Yang, Hongwei; Lin, Qiuhan; Ju, Xuehai; Lu, Chunxu; Cheng, Guangbin
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 893
• a: 17.582 ± 0.001 Å
• b: 10.4936 ± 0.0006 Å
• c: 15.8405 ± 0.001 Å
• α: 90°
• β: 111.304 ± 0.002°
• γ: 90°
• Cell volume: 2722.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1073
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No