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Information card for entry 1548136
Preview
Coordinates | 1548136.cif |
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Original paper (by DOI) | HTML |
Common name | [Tp(Pr)MoO(OC6H4-2-tBu)(mu-S)Cu(Me3TACN)] |
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Formula | C39 H65 B Cu Mo N10 O2 S |
Calculated formula | C39 H65 B Cu Mo N10 O2 S |
SMILES | [Mo]12(S[Cu]34[N]5(CC[N]3(CC[N]4(CC5)C)C)C)(=O)(Oc3ccccc3C(C)(C)C)[n]3n([BH](n4[n]1c(cc4)C(C)C)n1[n]2c(cc1)C(C)C)ccc3C(C)C.N#CC |
Title of publication | Models for Aerobic Carbon Monoxide Dehydrogenase: Synthesis, Characterization and Reactivity of Paramagnetic MoVO(μ-S)CuI Complexes |
Authors of publication | Gourlay, Craig; Nielsen, David John; Evans, David J.; White, Jonathan; Young, Charles Graham |
Journal of publication | Chemical Science |
Year of publication | 2017 |
a | 11.6337 ± 0.0018 Å |
b | 27.995 ± 0.004 Å |
c | 14.248 ± 0.002 Å |
α | 90° |
β | 106.27 ± 0.004° |
γ | 90° |
Cell volume | 4454.5 ± 1.1 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 8 |
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 | 0.193 |
Residual factor for significantly intense reflections | 0.0686 |
Weighted residual factors for significantly intense reflections | 0.0934 |
Weighted residual factors for all reflections included in the refinement | 0.1229 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.74 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
203402 (current) | 2017-11-21 | cif/ Adding structures of 1548135, 1548136, 1548137, 1548138 via cif-deposit CGI script. |
1548136.cif |
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Users of the data should acknowledge the original authors of the
structural data.