Information card for entry 2216084

Structure parameters

• Chemical name: 9-(2-tert-Butylphenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
• Formula: C26 H24 F3 N O5 S
• Calculated formula: C26 H24 F3 N O5 S
• SMILES: c1cccc2[n+](c3ccccc3c(c12)C(=O)Oc1c(cccc1)C(C)(C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: 9-(2-<i>tert</i>-Butylphenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
• Authors of publication: Artur Sikorski; Karol Krzymiński; Piotr Malecha; Tadeusz Lis; Jerzy Błażejowski
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4484 - o4485
• a: 15.307 ± 0.004 Å
• b: 13.48 ± 0.003 Å
• c: 12.263 ± 0.003 Å
• α: 90°
• β: 102.56 ± 0.03°
• γ: 90°
• Cell volume: 2469.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0912
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes