Information card for entry 2226619

Structure parameters

• Chemical name: 9-Benzyl-10-methylacridinium trifluoromethanesulfonate
• Formula: C22 H18 F3 N O3 S
• Calculated formula: C22 H18 F3 N O3 S
• SMILES: c1cccc2[n+](c3ccccc3c(c12)Cc1ccccc1)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: 9-Benzyl-10-methylacridinium trifluoromethanesulfonate
• Authors of publication: Trzybiński, Damian; Zadykowicz, Beata; Krzymiński, Karol; Sikorski, Artur; Błażejowski, Jerzy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1548 - o1549
• a: 14.6211 ± 0.0007 Å
• b: 8.2514 ± 0.0002 Å
• c: 17.29 ± 0.0008 Å
• α: 90°
• β: 107.707 ± 0.005°
• γ: 90°
• Cell volume: 1987.12 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes