Information card for entry 2012936

Structure parameters

• Chemical name: 3,6-Bis(dimethylamino)-10-(10-iododecyl)acridinium iodide
• Formula: C27 H39 I2 N3
• Calculated formula: C27 H39 I2 N3
• SMILES: [I-].ICCCCCCCCCC[n+]1c2cc(ccc2cc2ccc(cc12)N(C)C)N(C)C
• Title of publication: 3,6-Bis(dimethylamino)-10-(10-iododecyl)acridinium iodide
• Authors of publication: Puliti, Raffaella; Mattia, Carlo Andrea; Mazzarella, Lelio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o582 - o584
• a: 10.1338 ± 0.0009 Å
• b: 11.996 ± 0.003 Å
• c: 13.421 ± 0.002 Å
• α: 67.496 ± 0.017°
• β: 76.903 ± 0.011°
• γ: 67.574 ± 0.011°
• Cell volume: 1387.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes