Information card for entry 7000845

Structure parameters

• Formula: C17 H28 B10 Cl2 D2 N2 Sn
• Calculated formula: C17 H30 B10 Cl2 N2 Sn
• SMILES: [Sn]123456([n]7c(c8[n]6ccc(c8)C)cc(cc7)C)[C]67([BH]891[BH]1%10%117[BH]726[BH]264[BH]417[BH]17%11[BH]%119%10[C]938([BH]352[BH]1%119[BH]6473)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: 10.7196 ± 0.0007 Å
• b: 16.3778 ± 0.0011 Å
• c: 15.0928 ± 0.001 Å
• α: 90°
• β: 106.26 ± 0.003°
• γ: 90°
• Cell volume: 2543.8 ± 0.3 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: 0.0428
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No