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Information card for entry 4320038
Preview
Coordinates | 4320038.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H26 Cu N4 S2 |
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Calculated formula | C19 H26 Cu N4 S2 |
SMILES | [Cu]12(SC(=C(S1)C#N)C#N)[N]13CCCC[C@H]1[C@@H]1C[N]42[C@@H]([C@H](C3)C1)CCCC4 |
Title of publication | A Mimic Molecule of Blue Copper Protein Active Site [(-)-Sparteine-N,N'](maleonitriledithiolato-S,S')copper(II) |
Authors of publication | Young-Jin Kim; Su-Oak Kim; Young-Inn Kim; Sung-Nak Choi |
Journal of publication | Inorganic Chemistry |
Year of publication | 2001 |
Journal volume | 40 |
Pages of publication | 4481 - 4484 |
a | 8.569 ± 0.003 Å |
b | 8.569 ± 0.003 Å |
c | 45.78 ± 0.02 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 2911.2 ± 1.9 Å3 |
Cell temperature | 153.2 K |
Ambient diffraction temperature | 153.2 K |
Number of distinct elements | 5 |
Space group number | 169 |
Hermann-Mauguin space group symbol | P 61 |
Hall space group symbol | P 61 |
Residual factor for all reflections | 0.1374 |
Residual factor for significantly intense reflections | 0.069 |
Weighted residual factors for all reflections | 0.135 |
Weighted residual factors for all reflections included in the refinement | 0.127 |
Goodness-of-fit parameter for all reflections | 1.454 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.93 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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