Information card for entry 7000846

Structure parameters

• Formula: C27 H32 B10 Cl2 D2 N2 Sn
• Calculated formula: C27 H34 B10 Cl2 N2 Sn
• SMILES: [Sn]12([n]3c(c4[n]2ccc(c2ccccc2)c4)cc(c2ccccc2)cc3)[BH]234[BH]56[C]7([BH]89[BH]%10%1157[BH]526[BH]26%11[BH]79%10[C]98([BH]813[BH]279[BH]4568)C)C.C(Cl)Cl
• Title of publication: Adducts of the supraicosahedral stannacarborane 1,6-Me2-4,1,6-closo-SnC2B10H10; synthetic, structural and computational studies
• Authors of publication: Abram, Peter D.; McKay, David; Ellis, David; Macgregor, Stuart A.; Rosair, Georgina M.; Sancho, Rodrigo; Welch, Alan J.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 13
• Pages of publication: 2345 - 2351
• a: 11.4342 ± 0.0011 Å
• b: 16.0203 ± 0.0016 Å
• c: 17.1455 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3140.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No