Information card for entry 4083972

Structure parameters

• Formula: C69 H78 O4 Sn2
• Calculated formula: C63 H64 O4 Sn2
• SMILES: [Sn@]1(O)(O[Sn@@](O)(c2cccc3C(c4cccc1c4Oc23)(C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Sn@@]1(O)(O[Sn@](O)(c2cccc3C(c4cccc1c4Oc23)(C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Structural and Spectroscopic Characterization of Tin‒Tin Double Bonds in Cyclic Distannenes
• Authors of publication: Henning, Jens; Eichele, Klaus; Fink, Reinhold F.; Wesemann, Lars
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 14
• Pages of publication: 3904
• a: 11.6611 ± 0.0015 Å
• b: 13.5989 ± 0.0017 Å
• c: 19.788 ± 0.003 Å
• α: 100.08 ± 0.006°
• β: 103.261 ± 0.005°
• γ: 92.713 ± 0.005°
• Cell volume: 2994.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No