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Information card for entry 7010046
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Coordinates | 7010046.cif |
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Original paper (by DOI) | HTML |
Chemical name | 2,2,2-tris(dimethylamido)-closo-2,1,12-tantalacarborane |
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Formula | C8 H29 B9 N3 Ta |
Calculated formula | C8 H29 B9 N3 Ta |
SMILES | [Ta]1234(N(C)C)(N(C)C)(N(C)C)[CH]567[BH]891[BH]1%105[BH]5%116[BH]627[BH]27%11[BH]%11%105[BH]591[BH]138[BH]462[CH]7%1151 |
Title of publication | First structural characterisation of a 2,1,12-MC2B9 metallacarborane, [2,2,2-(NMe2)3-closo-2,1,12-TaC2B9H11]. Trends in boron NMR shifts on replacing a {BH} vertex with a metal {MLn} vertex in icosahedral carboranes |
Authors of publication | Batsanov, Andrei S.; Eva, Pauline A.; Fox, Mark A.; Howard, Judith A. K.; Hughes, Andrew K.; Johnson, Andrew L.; Martin, Aileen M.; Wade, Ken |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 2000 |
Journal issue | 20 |
Pages of publication | 3519 |
a | 9.758 ± 0.001 Å |
b | 17.658 ± 0.003 Å |
c | 10.326 ± 0.001 Å |
α | 90° |
β | 96.04 ± 0.01° |
γ | 90° |
Cell volume | 1769.4 ± 0.4 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.0223 |
Residual factor for significantly intense reflections | 0.0164 |
Weighted residual factors for significantly intense reflections | 0.0352 |
Weighted residual factors for all reflections included in the refinement | 0.0366 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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