Information card for entry 1546734

Structure parameters

• Formula: C18 H19 F6 N2 O P
• Calculated formula: C18 H19 F6 N2 O P
• SMILES: O(Cc1ccc(C[n+]2cn(cc2)C)cc1)c1ccccc1.[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: 10.1719 ± 0.0008 Å
• b: 17.7909 ± 0.0014 Å
• c: 11.0986 ± 0.0009 Å
• α: 90°
• β: 110.562 ± 0.003°
• γ: 90°
• Cell volume: 1880.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0882
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No