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Information card for entry 7036547
Preview
Coordinates | 7036547.cif |
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Original paper (by DOI) | HTML |
Chemical name | (NEt4)2[W(S2C6H3CONH-t-Bu)3]-H2O |
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Formula | C49 H81 N5 O4 S6 W |
Calculated formula | C49 H79 N5 O4 S6 W |
SMILES | [W]123(Sc4c(S1)c(ccc4)C(=O)NC(C)(C)C)(Sc1c(S2)c(ccc1)C(=O)NC(C)(C)C)Sc1c(S3)c(ccc1)C(=O)NC(C)(C)C.O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC |
Title of publication | Significant differences of monooxotungsten(iv) and dioxotungsten(vi) benzenedithiolates containing two intramolecular NHS hydrogen bonds from molybdenum analogues. |
Authors of publication | Okamura, A Taka-Aki; Omi, Yui; Fujii, Manami; Tatsumi, Miki; Onitsuka, Kiyotaka |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2015 |
Journal volume | 44 |
Journal issue | 41 |
Pages of publication | 18090 - 18100 |
a | 21.3866 ± 0.0005 Å |
b | 18.6641 ± 0.0004 Å |
c | 29.515 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 11781.3 ± 0.9 Å3 |
Cell temperature | 200 K |
Ambient diffraction temperature | 200 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.1055 |
Residual factor for significantly intense reflections | 0.0781 |
Weighted residual factors for significantly intense reflections | 0.1415 |
Weighted residual factors for all reflections included in the refinement | 0.1503 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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