Information card for entry 1503542

Structure parameters

• Chemical name: 2,7-dimethylthieno[2,3-c:5,4-c']dipyridine-2,7-diium hexafluorophosphate(V)
• Formula: C12 H12 F12 N2 P2 S
• Calculated formula: C12 H12 F12 N2 P2 S
• Title of publication: Spring open two-plus-two electron storage in a disulfide-strapped methyl viologen derivative.
• Authors of publication: Benniston, Andrew C.; Hagon, Jerry; He, Xiaoyan; Yang, Songjie; Harrington, Ross W.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 506 - 509
• a: 6.1108 ± 0.0005 Å
• b: 11.5152 ± 0.0008 Å
• c: 12.9622 ± 0.0009 Å
• α: 90°
• β: 99.776 ± 0.008°
• γ: 90°
• Cell volume: 898.87 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No