Information card for entry 4083974

Structure parameters

• Common name: LjMesCl- K+(Cryptant)
• Formula: C81 H98 Cl K N2 O7 Sn2
• Calculated formula: C81 H98 Cl K N2 O7 Sn2
• SMILES: [Sn]1([Sn](c2cccc3C(c4cccc1c4Oc23)(C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Cl)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
• 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: 17.205 ± 0.002 Å
• b: 16.711 ± 0.002 Å
• c: 26.749 ± 0.003 Å
• α: 90°
• β: 99.839 ± 0.004°
• γ: 90°
• Cell volume: 7577.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No