Information card for entry 7152081

Structure parameters

• Formula: C44 H51 Cl F12 N4 O4 S2
• Calculated formula: C44 H51 Cl F12 N4 O4 S2
• SMILES: [Cl-].S(=O)(=O)(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc2c3cc(cc(S(=O)(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)c3[nH]c12)C(C)(C)C)C(C)(C)C.[N+](CC)(CC)(CC)CC
• Title of publication: Sulfonamide carbazole receptors for anion recognition.
• Authors of publication: Fuentes de Arriba, Angel L.; Turiel, María G; Simón, Luis; Sanz, Francisca; Boyero, Juan F.; Muñiz, Francisco M; Morán, Joaquín R; Alcázar, Victoria
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 8321 - 8327
• a: 18.6703 ± 0.0005 Å
• b: 10.3143 ± 0.0003 Å
• c: 25.8835 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4984.4 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.2217
• Weighted residual factors for all reflections included in the refinement: 0.2581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No