Information card for entry 4510668

Structure parameters

• Formula: C52 H66 N8
• Calculated formula: C52 H66 N8
• SMILES: N1Cc2c(c3c(c(c2C)CNCc2cc(CNCc4c(c(c(c(CNCc5cccc(C1)c5)c4C)C)CNCc1cc(ccc1)CNC3)C)ccc2)C)C.CC#N.CC#N
• 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: 13.8582 ± 0.0009 Å
• b: 16.7514 ± 0.0011 Å
• c: 21.7956 ± 0.0014 Å
• α: 75.173 ± 0.001°
• β: 75.923 ± 0.001°
• γ: 70.749 ± 0.001°
• Cell volume: 4547.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2153
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No