Information card for entry 7024912

Structure parameters

• Formula: C22 H30.67 B10 N2 Sn
• Calculated formula: C22 H26 B10 N2 Sn
• SMILES: [Sn]123456([n]7c(c8[n]6cccc8)cccc7)[C]678[C]91([BH]1%103[BH]3%119[BH]9%127[BH]726[BH]264[BH]497[BH]73%12[BH]3%10%11[BH]512[BH]6473)Cc1c(C8)cccc1
• 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: 11.8737 ± 0.0007 Å
• b: 14.0561 ± 0.0008 Å
• c: 15.2938 ± 0.0009 Å
• α: 90°
• β: 109.31 ± 0.003°
• γ: 90°
• Cell volume: 2408.9 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No