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Information card for entry 7054590
Preview
Coordinates | 7054590.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H48 B Cu N7 S2 |
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Calculated formula | C60 H48 B Cu N7 S2 |
SMILES | [Cu]123([S]=C(S1)N(Cc1ccccc1)Cc1ccccc1)[n]1n([BH](n4[n]2c(cc4c2ccccc2)c2ccccc2)n2[n]3c(cc2c2ccccc2)c2ccccc2)c(cc1c1ccccc1)c1ccccc1 |
Title of publication | Copper hydrotris(3,5-diphenylpyrazolyl)borate dithiocarbamates: mimicking green copper proteins |
Authors of publication | Harding, David J.; Phonsri, Wasinee; Harding, Phimphaka; Sirirak, Jitnapa; Tangtirungrotechai, Yuthana; Webster, Richard D.; Adams, Harry |
Journal of publication | New J. Chem. |
Year of publication | 2015 |
Journal volume | 39 |
Journal issue | 2 |
Pages of publication | 1498 |
a | 17.804 ± 0.005 Å |
b | 18.099 ± 0.005 Å |
c | 17.81 ± 0.005 Å |
α | 90° |
β | 119.686 ± 0.006° |
γ | 90° |
Cell volume | 4986 ± 2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.1377 |
Residual factor for significantly intense reflections | 0.0689 |
Weighted residual factors for significantly intense reflections | 0.18 |
Weighted residual factors for all reflections included in the refinement | 0.2489 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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