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Information card for entry 7043414
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Coordinates | 7043414.cif |
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Original paper (by DOI) | HTML |
Formula | C70 H56 N2 O2 S2 |
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Calculated formula | C70 H56 N2 O2 S2 |
SMILES | [S-]C(=S)c1n(cc[n+]1c1c(cc(cc1C(c1ccccc1)c1ccccc1)OC)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)OC)C(c1ccccc1)c1ccccc1 |
Title of publication | Synthesis and complexation of superbulky imidazolium-2-dithiocarboxylate ligands |
Authors of publication | Beltrán, Tomás F.; Zaragoza, Guillermo; Delaude, Lionel |
Journal of publication | Dalton Trans. |
Year of publication | 2017 |
a | 15.1812 ± 0.0011 Å |
b | 10.1211 ± 0.0008 Å |
c | 35.9635 ± 0.0027 Å |
α | 90° |
β | 93.995 ± 0.005° |
γ | 90° |
Cell volume | 5512.4 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1193 |
Residual factor for significantly intense reflections | 0.0584 |
Weighted residual factors for significantly intense reflections | 0.1362 |
Weighted residual factors for all reflections included in the refinement | 0.1687 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation probe | x-ray |
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/7043414.html
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Users of the data should acknowledge the original authors of the
structural data.