Information card for entry 7119531

Structure parameters

• Chemical name: 2-MTPNE
• Formula: C6 H9 N17
• Calculated formula: C6 H9 N17
• SMILES: n1n(nnc1N=NN(N=Nc1nnn(n1)C)c1nnn(n1)C)C
• Title of publication: Pentazadiene: a high-nitrogen linkage in energetic materials.
• Authors of publication: Wang, Qi; Pang, Fuqing; Wang, Guilong; Huang, Jinglun; Nie, Fude; Chen, Fu-Xue
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 2327 - 2330
• a: 15.804 ± 0.003 Å
• b: 10.785 ± 0.002 Å
• c: 8.1924 ± 0.0016 Å
• α: 90°
• β: 99.1 ± 0.03°
• γ: 90°
• Cell volume: 1378.8 ± 0.5 ų
• Cell temperature: 153.15 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 3
• 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: 0.1853
• Residual factor for significantly intense reflections: 0.1663
• Weighted residual factors for significantly intense reflections: 0.4342
• Weighted residual factors for all reflections included in the refinement: 0.4465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No