Information card for entry 7200835

Structure parameters

• Formula: C42 H42 Sn2
• Calculated formula: C42 H42 Sn2
• SMILES: [Sn](c1ccccc1)(c1ccccc1)(c1ccccc1)CCCCCC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The influence of crystal packing effects upon the molecular structures of Ph3Sn(CH2)nSnPh3, n = 1 to 8, as determined by X-ray crystallography and DFT molecular orbital calculations. Supramolecular aggregation patterns sustained by C‒H⋯π interactions
• Authors of publication: Bettens, Ryan P. A.; Dakternieks, Dainis; Duthie, Andrew; Kuan, Fong Sheen; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1362
• a: 12.092 ± 0.003 Å
• b: 16.255 ± 0.007 Å
• c: 19.16 ± 0.003 Å
• α: 90°
• β: 105.347 ± 0.015°
• γ: 90°
• Cell volume: 3631.7 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No