Information card for entry 7061960

Structure parameters

• Chemical name: 'N,N,N-Triheptyl-butan-1-aminium (T-4)-(cyano-[kappa]C)tri-hydro-borate'
• Formula: C29 H63 B N2
• Calculated formula: C29 H63 B N2
• SMILES: [N+](CCCCCCC)(CCCCCCC)(CCCCCCC)CCCCCCC.N#C[BH3]
• Title of publication: Achieving short ignition delay and high specific impulse with cyanoborohydride-based hypergolic ionic liquids
• Authors of publication: Pialat, Amélie; Kitos, Alexandros A.; Witkowski, Tomasz G.; Cook, Cyril; Wang, Shiliang; Hu, Anguang; Murugesu, Muralee
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 44
• Pages of publication: 21212 - 21220
• a: 9.5425 ± 0.0006 Å
• b: 11.4283 ± 0.0007 Å
• c: 14.5168 ± 0.0009 Å
• α: 89.121 ± 0.004°
• β: 78.84 ± 0.003°
• γ: 88.99 ± 0.003°
• Cell volume: 1552.83 ± 0.17 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 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: 0.1901
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.2513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No