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Information card for entry 1568384
Preview
Coordinates | 1568384.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C114 H226 Cr4 O28 Si7 |
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Calculated formula | C114 H226 Cr4 O28 Si7 |
Title of publication | Assigning 1H chemical shifts in paramagnetic mono- and bimetallic surface sites using DFT: a case study on the Union Carbide polymerization catalyst |
Authors of publication | Nobile, Anna Giorgia; Trummer, David; Berkson, Zachariah J.; Wörle, Michael; Copéret, Christophe; Payard, Pierre-Adrien |
Journal of publication | Chemical Science |
Year of publication | 2023 |
Journal volume | 14 |
Journal issue | 9 |
Pages of publication | 2361 - 2368 |
a | 18.0228 ± 0.0008 Å |
b | 18.6557 ± 0.0011 Å |
c | 24.1397 ± 0.001 Å |
α | 81.335 ± 0.004° |
β | 80.527 ± 0.004° |
γ | 62.02 ± 0.005° |
Cell volume | 7044.8 ± 0.7 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1753 |
Residual factor for significantly intense reflections | 0.0875 |
Weighted residual factors for significantly intense reflections | 0.1533 |
Weighted residual factors for all reflections included in the refinement | 0.1928 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Diffraction radiation X-ray symbol | K-L~3~ |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1568384.html
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