Information card for entry 1503541

Structure parameters

• Chemical name: 2,7-bis(4-methylbenzyl)thieno[2,3-c:5,4-c']dipyridine-2,7-diium hexafluorophosphate(V) tris-acetontrile solvate
• Formula: C32 H33 F12 N5 P2 S
• Calculated formula: C32 H33 F12 N5 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: 9.9868 ± 0.0005 Å
• b: 30.2095 ± 0.0015 Å
• c: 11.8887 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3586.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1392
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No