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Information card for entry 7027369
Preview
Coordinates | 7027369.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H38 B N6 Tl |
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Calculated formula | C27 H38 B N6 Tl |
SMILES | [Tl]1[n]2n(ccc2C(C)(C)C)[B](n2[n]1c(cc2)C(C)(C)C)(n1nc(cc1)C(C)(C)C)c1ccccc1 |
Title of publication | Phenyl tris(3-tert-butylpyrazolyl)borato complexes of lithium and thallium, [PhTpBut]M (M = Li, Tl): a novel structure for a monomeric tris(pyrazolyl)boratothallium complex and a study of its stereochemical nonrigidity by 1H and 205Tl NMR spectroscopy |
Authors of publication | Kisko, Jennifer L.; Hascall, Tony; Kimblin, Clare; Parkin, Gerard |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 1999 |
Journal issue | 12 |
Pages of publication | 1929 |
a | 15.2499 ± 0.0007 Å |
b | 13.8902 ± 0.0007 Å |
c | 15.3951 ± 0.0007 Å |
α | 90° |
β | 117.055 ± 0.001° |
γ | 90° |
Cell volume | 2904.2 ± 0.2 Å3 |
Cell temperature | 203 ± 2 K |
Ambient diffraction temperature | 203 ± 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 | 0.0372 |
Residual factor for significantly intense reflections | 0.0279 |
Weighted residual factors for all reflections | 0.0614 |
Weighted residual factors for significantly intense reflections | 0.0585 |
Goodness-of-fit parameter for all reflections | 1.044 |
Goodness-of-fit parameter for significantly intense reflections | 1.08 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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