Information card for entry 7104935

Structure parameters

• Common name: C10H6N10O6 + MeCN
• Formula: C12 H9 N11 O6
• Calculated formula: C12 H9 N11 O6
• SMILES: c1(c(c(c(c(c1N(=O)=O)n1cncn1)N(=O)=O)n1cncn1)N(=O)=O)N.C(#N)C
• Title of publication: Energetic polyazole polynitrobenzenes and their coordination complexes.
• Authors of publication: Zeng, Zhuo; Guo, Yong; Twamley, Brendan; Shreeve, Jean'ne M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 6014 - 6016
• a: 9.6692 ± 0.0004 Å
• b: 9.4624 ± 0.0004 Å
• c: 19.0356 ± 0.0008 Å
• α: 90°
• β: 97.696 ± 0.001°
• γ: 90°
• Cell volume: 1725.95 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No