Information card for entry 1514327

Structure parameters

• Formula: C3 H7 I N4
• Calculated formula: C3 H7 I N4
• SMILES: [I-].n1(nc[n+](N)c1)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: 29.767 ± 0.012 Å
• b: 7.814 ± 0.004 Å
• c: 19.687 ± 0.008 Å
• α: 90°
• β: 111.016 ± 0.016°
• γ: 90°
• Cell volume: 4275 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No