Information card for entry 7219575

Structure parameters

• Formula: C46 H64 O4 S2
• Calculated formula: C23 H32 O2 S
• Title of publication: Outside rules inside: the role of electron-active substituents in thiophene-based heterophenoquinones.
• Authors of publication: Colella, L.; Brambilla, L.; Nardone, V.; Parisini, E.; Castiglioni, C.; Bertarelli, C.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 10426 - 10437
• a: 8.972 ± 0.003 Å
• b: 17.266 ± 0.004 Å
• c: 14.26 ± 0.005 Å
• α: 90°
• β: 94.66 ± 0.03°
• γ: 90°
• Cell volume: 2201.7 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1333
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.229
• Weighted residual factors for all reflections included in the refinement: 0.2643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No