Information card for entry 2234987

Structure parameters

• Chemical name: 9-(2-Bromophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
• Formula: C22 H15 Br F3 N O5 S
• Calculated formula: C22 H15 Br F3 N O5 S
• SMILES: c1cccc2[n+](c3ccccc3c(c12)C(=O)Oc1c(cccc1)Br)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: 9-(2-Bromophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
• Authors of publication: Trzybiński, Damian; Sieradzan, Andrzej; Krzymiński, Karol; Błażejowski, Jerzy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1722 - o1723
• a: 12.5718 ± 0.0008 Å
• b: 20.3617 ± 0.0016 Å
• c: 8.5162 ± 0.0006 Å
• α: 90°
• β: 104.498 ± 0.007°
• γ: 90°
• Cell volume: 2110.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.0659
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes