Information card for entry 4510665

Structure parameters

• Formula: C52 H67 N6 O2 S2
• Calculated formula: C52 H61 N6 O2 S2
• Title of publication: Binding Studies on an Arene-Capped Bicyclic Cyclophane with π-Rich Neutral Guests and Anions
• Authors of publication: Chakraborty, Sourav; Arunachalam, M.; Bose, Purnandhu; Ghosh, Pradyut
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 3208
• a: 15.159 ± 0.003 Å
• b: 15.881 ± 0.003 Å
• c: 20.187 ± 0.004 Å
• α: 90°
• β: 101.589 ± 0.003°
• γ: 90°
• Cell volume: 4760.7 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.125
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.2493
• Weighted residual factors for all reflections included in the refinement: 0.2731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No