Information card for entry 1514325

Structure parameters

• Formula: C3 H7 N7
• Calculated formula: C3 H7 N7
• SMILES: n1cn(c[n+]1C)N.N#N=[N-]
• Title of publication: Evaluating Ionic Liquids as Hypergolic Fuels: Exploring Reactivity from Molecular Structure
• Authors of publication: McCrary, Parker D.; Chatel, Gregory; Alaniz, Spencer A.; Cojocaru, O. Andreea; Beasley, Preston A.; Flores, Luis A.; Kelley, Steven P.; Barber, Patrick S.; Rogers, Robin D.
• Journal of publication: Energy & Fuels
• Year of publication: 2014
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 3460
• a: 5.668 ± 0.01 Å
• b: 20.59 ± 0.04 Å
• c: 6.402 ± 0.011 Å
• α: 90°
• β: 114.27 ± 0.03°
• γ: 90°
• Cell volume: 681 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No