Information card for entry 2221410

Structure parameters

• Chemical name: 9-(Biphenyl-4-yloxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
• Formula: C28 H20 F3 N O5 S
• Calculated formula: C28 H20 F3 N O5 S
• SMILES: c1cccc2[n+](c3ccccc3c(c12)C(=O)Oc1ccc(cc1)c1ccccc1)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: 9-(Biphenyl-4-yloxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
• Authors of publication: Trzybiński, Damian; Skupień, Magdalena; Krzymiński, Karol; Sikorski, Artur; Błażejowski, Jerzy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o770 - o771
• a: 9.4619 ± 0.0002 Å
• b: 12.4558 ± 0.0005 Å
• c: 20.7903 ± 0.0007 Å
• α: 90°
• β: 94.559 ± 0.003°
• γ: 90°
• Cell volume: 2442.5 ± 0.14 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: 0.0559
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes