Information card for entry 1520063

Structure parameters

• Formula: C4 H2 N10 O6
• Calculated formula: C4 H2 N10 O6
• SMILES: N(c1nonc1NN(=O)=O)=Nc1c(non1)NN(=O)=O
• Title of publication: Nitroaminofurazans with Azo and Azoxy Linkages: A Comparative Study of Structural, Electronic, Physicochemical, and Energetic Properties
• Authors of publication: Zhang, Jiaheng; Shreeve, Jean’ne M.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 23
• Pages of publication: 12887
• a: 5.6265 ± 0.0007 Å
• b: 9.1195 ± 0.001 Å
• c: 9.5532 ± 0.0011 Å
• α: 90°
• β: 97.913 ± 0.004°
• γ: 90°
• Cell volume: 485.52 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0619
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No