Information card for entry 7024911

Structure parameters

• Formula: C27 H32 B10 N2 Sn
• Calculated formula: C27 H32 B10 N2 Sn
• SMILES: [Sn]123([n]4ccc(c5ccccc5)cc4c4[n]1ccc(c4)c1ccccc1)[BH]145C67C8(CCC6)[BH]69[BH]%10%118[BH]817[BH]175[BH]524[BH]236[BH]39%11[BH]%1081[BH]7523
• Title of publication: Synthetic, structural and computational studies on adducts of the 4,1,2-SnC2B10 supraicosahedral stannacarborane.
• Authors of publication: Abram, Peter D.; McKay, David; Ellis, David; Macgregor, Stuart A.; Rosair, Georgina M.; Welch, Alan J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 2412 - 2422
• a: 7.5837 ± 0.0001 Å
• b: 37.95 ± 0.0008 Å
• c: 19.5831 ± 0.0004 Å
• α: 90°
• β: 96.686 ± 0.001°
• γ: 90°
• Cell volume: 5597.71 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No