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Information card for entry 7102912
Preview
Coordinates | 7102912.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H39 B I N7 Ni S4 |
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Calculated formula | C28 H39 B I N7 Ni S4 |
SMILES | I[Ni]12[S]=C3N([B](N4C(=[S]1)N(C=C4)C(C)(C)C)(N1C(=[S]2)N(C=C1)C(C)(C)C)N=C=S)C=CN3C(C)(C)C.c1ccccc1 |
Title of publication | Reactivity of the Ni‒>B dative sigma-bond in the nickel boratrane compounds [kappa4-B(mimBut)3]NiX (X=Cl, OAc, NCS, N3): synthesis of a series of B-functionalized tris(2-mercapto-1-tert-butylimidazolyl)borato complexes, [YTmBut)]NiZ. |
Authors of publication | Pang, Keliang; Tanski, Joseph M; Parkin, Gerard |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2008 |
Journal issue | 8 |
Pages of publication | 1008 - 1010 |
a | 10.5227 ± 0.0004 Å |
b | 11.0009 ± 0.0005 Å |
c | 16.8869 ± 0.0007 Å |
α | 77.08 ± 0.001° |
β | 89.159 ± 0.001° |
γ | 70.941 ± 0.001° |
Cell volume | 1797.27 ± 0.13 Å3 |
Cell temperature | 243 ± 2 K |
Ambient diffraction temperature | 243 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.084 |
Residual factor for significantly intense reflections | 0.0557 |
Weighted residual factors for significantly intense reflections | 0.1284 |
Weighted residual factors for all reflections included in the refinement | 0.1451 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7102912.html
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Users of the data should acknowledge the original authors of the
structural data.