Information card for entry 1546735

Structure parameters

• Formula: C12 H14 Br F6 N2 P
• Calculated formula: C12 H14 Br F6 N2 P
• SMILES: BrCc1ccc(Cn2c[n+](cc2)C)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Phenol-selective mass spectrometric analysis of jet fuel
• Authors of publication: Zhu, Haoxuan; Janusson, Eric; Luo, Jingwei; Piers, James; Islam, Farhana; McGarvey, Bryce; Oliver, Allen Grayson; Granot, Ori; McIndoe, Jason Scott
• Journal of publication: The Analyst
• Year of publication: 2017
• a: 8.3093 ± 0.0006 Å
• b: 10.675 ± 0.0008 Å
• c: 16.8309 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1492.93 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No