Information card for entry 7117944

Structure parameters

• Formula: C44 H54 F24 N6 P4 S4
• Calculated formula: C44 H54 F24 N6 P4 S4
• SMILES: c1cc2cc[n+]1CCCCCCC[n+]1ccc(c3cc[n+](cc3)CCCCCCC[n+]3ccc2cc3)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].S1C(SC=C1)=C1=SC=CS1.C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Viologen cyclophanes: redox controlled host-guest interactions
• Authors of publication: Mathilde Berville; Lydia Karmazin; Jennifer A. Wytko; Jean Weiss
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15772
• a: 10.0815 ± 0.0007 Å
• b: 13.6749 ± 0.001 Å
• c: 23.3545 ± 0.0014 Å
• α: 90°
• β: 115.451 ± 0.003°
• γ: 90°
• Cell volume: 2907.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1099
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.266
• Weighted residual factors for all reflections included in the refinement: 0.2952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No