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Information card for entry 4332029
Preview
Coordinates | 4332029.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (Et4N)2[Ni{Ni(NpPepS)}2].DMF |
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Formula | C67 H74 N7 Ni3 O5 S4 |
Calculated formula | C67 H74 N7 Ni3 O5 S4 |
SMILES | [Ni]123N4c5cccc6cccc(N3C(=O)c3c([S]1[Ni]1([S]2c2c(C4=O)cccc2)[S]2[Ni]47N(c8cccc9cccc(N7C(=O)c7c2cccc7)c89)C(=O)c2ccccc2[S]14)cccc3)c56.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N(C)(C)C=O |
Title of publication | Synthetic Analogues of the Active Site of the A-Cluster of Acetyl Coenzyme A Synthase/CO Dehydrogenase: Syntheses, Structures, and Reactions with CO |
Authors of publication | Harrop, Todd C.; Olmstead, Marilyn M.; Mascharak, Pradip K. |
Journal of publication | Inorganic Chemistry |
Year of publication | 2006 |
Journal volume | 45 |
Journal issue | 8 |
Pages of publication | 3424 - 3436 |
a | 18.6353 ± 0.0015 Å |
b | 20.2119 ± 0.0017 Å |
c | 17.3241 ± 0.0014 Å |
α | 90° |
β | 110.887 ± 0.003° |
γ | 90° |
Cell volume | 6096.4 ± 0.9 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 6 |
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 | 0.1002 |
Residual factor for significantly intense reflections | 0.0499 |
Weighted residual factors for significantly intense reflections | 0.1215 |
Weighted residual factors for all reflections included in the refinement | 0.152 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
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/4332029.html
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