Information card for entry 7030628

Structure parameters

• Formula: C14 H46 B11 N3 S Sn
• Calculated formula: C14 H46 B11 N3 S Sn
• SMILES: C(C)[NH+](CC)CC.C(C)[NH+](CC)CC.C(#N)C.[BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%141([BH]1%15%12[BH]%129%11[BH]968[BH]625[BH]3%141[BH]%15%1296)[Sn]47%10%13=S
• Title of publication: Partial double bond character in chalcogen compounds of stanna-closo-dodecaborate
• Authors of publication: Kirchmann, Marius; Gädt, Torben; Schappacher, Falko M.; Pöttgen, Rainer; Weigend, Florian; Wesemann, Lars
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 6
• Pages of publication: 1055 - 1062
• a: 10.2441 ± 0.0004 Å
• b: 13.3733 ± 0.0006 Å
• c: 20.4625 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2803.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7000440
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No