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Information card for entry 4330117
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Coordinates | 4330117.cif |
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Original paper (by DOI) | HTML |
Common name | [Me2NN]CuSCPh3 |
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Formula | C40 H40 Cu N2 S |
Calculated formula | C40 H40 Cu N2 S |
SMILES | [Cu]1(N(C(=CC(=[N]1c1c(cccc1C)C)C)C)c1c(C)cccc1C)SC(c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | A Copper(II) Thiolate from Reductive Cleavage of an S-Nitrosothiol |
Authors of publication | Marie M. Melzer; Susanne Mossin; Allan Jay P. Cardenas; Kamille D. Williams; Shiyu Zhang; Karsten Meyer; Timothy H. Warren |
Journal of publication | Inorganic Chemistry |
Year of publication | 2012 |
Journal volume | 51 |
Pages of publication | 8658 - 8660 |
a | 8.4626 ± 0.001 Å |
b | 19.083 ± 0.002 Å |
c | 10.7638 ± 0.0013 Å |
α | 90° |
β | 107.14 ± 0.001° |
γ | 90° |
Cell volume | 1661.1 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0329 |
Residual factor for significantly intense reflections | 0.0296 |
Weighted residual factors for significantly intense reflections | 0.0647 |
Weighted residual factors for all reflections included in the refinement | 0.0659 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4330117.cif |
79365 | 2013-04-04 | cif/ Adding structures of 4330117 via cif-deposit CGI script. |
4330117.cif |
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Users of the data should acknowledge the original authors of the
structural data.