Information card for entry 2225593

Structure parameters

• Chemical name: 10-Methyl-9-phenoxycarbonylacridinium trifluoromethanesulfonate monohydrate
• Formula: C22 H18 F3 N O6 S
• Calculated formula: C22 H18 F3 N O6 S
• SMILES: c1cccc2[n+](c3ccccc3c(c12)C(=O)Oc1ccccc1)C.O.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: 10-Methyl-9-phenoxycarbonylacridinium trifluoromethanesulfonate monohydrate
• Authors of publication: Trzybiński, Damian; Krzymiński, Karol; Sikorski, Artur; Błażejowski, Jerzy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o906 - o907
• a: 11.3807 ± 0.0004 Å
• b: 9.5785 ± 0.0002 Å
• c: 19.7134 ± 0.0006 Å
• α: 90°
• β: 98.172 ± 0.003°
• γ: 90°
• Cell volume: 2127.14 ± 0.11 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: 0.0897
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes