Information card for entry 1514326

Structure parameters

• Formula: C8 H9 N5 O2
• Calculated formula: C8 H9 N5 O2
• SMILES: O=N([O-])=NC#N.n1(c[n+](cc1)C)CC#C
• 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: 7.243 ± 0.0007 Å
• b: 8.2646 ± 0.0008 Å
• c: 9.8487 ± 0.0009 Å
• α: 68.198 ± 0.005°
• β: 70.224 ± 0.005°
• γ: 66.763 ± 0.005°
• Cell volume: 490.1 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No