Information card for entry 4128654

Structure parameters

• Formula: C42 H47 Cl2 N5 O3 S2
• Calculated formula: C42 H47 Cl2 N5 O3 S2
• SMILES: [Cl-].c1cccc2Sc3ccccc3N(c12)c1c(OCC[N+](C)(C)C)cc(OCC[N+](C)(C)C)c(N2c3ccccc3Sc3ccccc23)c1.[Cl-].O.CC#N
• Title of publication: A Redox-Active Heterocyclic Capsule: Radical Generation, Oxygenation, and Guest Uptake/Release.
• Authors of publication: Satoh, Yoshiyuki; Catti, Lorenzo; Akita, Munetaka; Yoshizawa, Michito
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 31
• Pages of publication: 12268 - 12273
• a: 11.3638 ± 0.0012 Å
• b: 12.3409 ± 0.0013 Å
• c: 15.7074 ± 0.0017 Å
• α: 70.623 ± 0.001°
• β: 88.773 ± 0.001°
• γ: 86.769 ± 0.001°
• Cell volume: 2074.7 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No