Information card for entry 2233001

Structure parameters

• Chemical name: 9-(2,5-Dimethylphenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
• Formula: C24 H20 F3 N O5 S
• Calculated formula: C24 H20 F3 N O5 S
• SMILES: c1cccc2[n+](c3ccccc3c(c12)C(=O)Oc1c(ccc(c1)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: 9-(2,5-Dimethylphenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
• Authors of publication: Trzybiński, Damian; Krzymiński, Karol; Błażejowski, Jerzy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3205 - o3206
• a: 12.3604 ± 0.0017 Å
• b: 17.341 ± 0.003 Å
• c: 21.101 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4522.8 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes