Information card for entry 4307591

Structure parameters

• Formula: C33 H36 N2 O2 S2
• Calculated formula: C33 H36 N2 O2 S2
• SMILES: S1CCN(c2ccc(cc2)c2cc(nc(c3ccccc3)c2)c2ccccc2)CCSCCOCCOCC1
• Title of publication: Ditopic N-Crowned 4-(p-Aminophenyl)-2,6-diphenylpyridines: Implications of Macrocycle Topology on the Spectroscopic Properties, Cation Complexation, and Differential Anion Responses
• Authors of publication: Beatriz García-Acosta; Ramón Martínez-Máñez; Félix Sancenón; Juan Soto; Knut Rurack; Monika Spieles; Eduardo García-Breijo; Luis Gil
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3123 - 3135
• a: 8.548 ± 0.002 Å
• b: 10.067 ± 0.002 Å
• c: 33.777 ± 0.008 Å
• α: 90°
• β: 90.1 ± 0.02°
• γ: 90°
• Cell volume: 2906.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.227
• Weighted residual factors for significantly intense reflections: 0.1026
• Goodness-of-fit parameter for all reflections: 0.954
• Goodness-of-fit parameter for significantly intense reflections: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No