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Information card for entry 7031202
Preview
Coordinates | 7031202.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C53 H80 B N6 Na O3.5 S3 |
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Calculated formula | C51 H76 B N6 Na O3 S3 |
SMILES | [Na]1([S]=C2N(C34CC5CC(C4)CC(C3)C5)C=CN2[BH](N2C(=[S]1)N(C=C2)C12CC3CC(C2)CC(C1)C3)N1C(=S)N(C=C1)C12CC3CC(C1)CC(C2)C3)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1 |
Title of publication | Molecular structures of tris(2-mercapto-1-tert-butylimidazolyl)hydroborato and tris(2-mercapto-1-adamantylimidazolyl)hydroborato sodium complexes: analysis of [Tm(R)] ligand coordination modes and conformations. |
Authors of publication | Kreider-Mueller, Ava; Rong, Yi; Owen, Jonathan S.; Parkin, Gerard |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 28 |
Pages of publication | 10852 - 10865 |
a | 13.4039 ± 0.0013 Å |
b | 13.5804 ± 0.0013 Å |
c | 16.5744 ± 0.0016 Å |
α | 89.086 ± 0.002° |
β | 77.146 ± 0.002° |
γ | 62.065 ± 0.001° |
Cell volume | 2585 ± 0.4 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.1606 |
Residual factor for significantly intense reflections | 0.0681 |
Weighted residual factors for significantly intense reflections | 0.0881 |
Weighted residual factors for all reflections included in the refinement | 0.1026 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
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/7031202.html
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Users of the data should acknowledge the original authors of the
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