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Information card for entry 1511982
Preview
Coordinates | 1511982.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H43 Cl O8 P2 Pd |
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Calculated formula | C48 H43 Cl O8 P2 Pd |
SMILES | [Pd](C(=C(/C(=C/C(=O)OC)C(=O)OC)C(=O)OC)\C(=O)OC)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | On the chemical shifts of agostic protons. |
Authors of publication | Barquera-Lozada, José Enrique; Obenhuber, Andreas; Hauf, Christoph; Scherer, Wolfgang |
Journal of publication | The journal of physical chemistry. A |
Year of publication | 2013 |
Journal volume | 117 |
Journal issue | 20 |
Pages of publication | 4304 - 4315 |
a | 12.6057 ± 0.0004 Å |
b | 13.8157 ± 0.0004 Å |
c | 25.128 ± 0.0008 Å |
α | 90° |
β | 99.242 ± 0.002° |
γ | 90° |
Cell volume | 4319.4 ± 0.2 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0349 |
Residual factor for significantly intense reflections | 0.028 |
Weighted residual factors for significantly intense reflections | 0.0804 |
Weighted residual factors for all reflections included in the refinement | 0.0823 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
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/1511982.html
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