Information card for entry 4021890

Structure parameters

• Formula: C31 H34 F12 N4 O P2 S
• Calculated formula: C31 H34 F12 N4 O P2 S
• Title of publication: Incorporation of 2,6-Di(4,4'-dipyridyl)-9-thiabicyclo[3.3.1]nonane into Discrete 2D Supramolecules via Coordination-Driven Self-Assembly
• Authors of publication: Hai-Bo Yang; Neeladri Das; Feihe Huang; Adam M. Hawkridge; David D. Díaz; Atta M. Arif; M. G. Finn; David C. Muddiman; Peter J. Stang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6644 - 6647
• a: 6.8302 ± 0.0007 Å
• b: 21.142 ± 0.002 Å
• c: 23.441 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3384.9 ± 0.6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.2126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No