Information card for entry 7131520

Structure parameters

• Formula: C171 H206 N8 O17 S
• Calculated formula: C124 H151 N8 O15 S
• Title of publication: Selective enhancement of organic dye properties through encapsulation in rotaxane orientational isomers.
• Authors of publication: Andreoni, Leonardo; Cester Bonati, Federica; Groppi, Jessica; Balestri, Davide; Cera, Gianpiero; Credi, Alberto; Secchi, Andrea; Silvi, Serena
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 33
• Pages of publication: 4970 - 4973
• a: 23.5888 ± 0.0008 Å
• b: 40.7313 ± 0.0007 Å
• c: 18.7673 ± 0.0005 Å
• α: 90°
• β: 111.702 ± 0.003°
• γ: 90°
• Cell volume: 16753.6 ± 0.9 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1945
• Residual factor for significantly intense reflections: 0.1462
• Weighted residual factors for significantly intense reflections: 0.3771
• Weighted residual factors for all reflections included in the refinement: 0.4262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No