Information card for entry 2227843

Structure parameters

• Chemical name: 10-Methyl-9-[2-(propan-2-yl)phenoxycarbonyl]acridinium trifluoromethanesulfonate
• Formula: C25 H22 F3 N O5 S
• Calculated formula: C25 H22 F3 N O5 S
• SMILES: c1cccc2[n+](c3ccccc3c(c12)C(=O)Oc1c(cccc1)C(C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: 10-Methyl-9-[2-(propan-2-yl)phenoxycarbonyl]acridinium trifluoromethanesulfonate
• Authors of publication: Trzybiński, Damian; Krzymiński, Karol; Błażejowski, Jerzy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2773 - o2774
• a: 14.4346 ± 0.0007 Å
• b: 12.9677 ± 0.0005 Å
• c: 13.0862 ± 0.0005 Å
• α: 90°
• β: 107.16 ± 0.005°
• γ: 90°
• Cell volume: 2340.48 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes