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Information card for entry 4112530
Preview
Coordinates | 4112530.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C47 H46 Cl2 P2 Ru |
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Calculated formula | C47 H46 Cl2 P2 Ru |
SMILES | [Ru](Cl)(Cl)([P](c1c(C)cccc1C)(c1ccccc1)c1ccccc1)[P](c1c(cccc1C)C)(c1ccccc1)c1ccccc1.c1(ccccc1)C |
Title of publication | Nonclassical vs Classical Metal...H3C-C Interactions: Accurate Characterization of a 14-Electron Ruthenium(II) System by Neutron Diffraction, Database Analysis, Solution Dynamics, and DFT Studies |
Authors of publication | Walter Baratta; Carlo Mealli; Eberhardt Herdtweck; Andrea Ienco; Sax A. Mason; Pierluigi Rigo |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 5549 - 5562 |
a | 10.533 ± 0.001 Å |
b | 12.728 ± 0.001 Å |
c | 14.913 ± 0.001 Å |
α | 89.465 ± 0.006° |
β | 89.799 ± 0.006° |
γ | 96.143 ± 0.006° |
Cell volume | 1987.7 ± 0.3 Å3 |
Cell temperature | 100 ± 0.5 K |
Ambient diffraction temperature | 100 ± 0.5 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 | 0.0727 |
Residual factor for significantly intense reflections | 0.0641 |
Weighted residual factors for significantly intense reflections | 0.1261 |
Weighted residual factors for all reflections included in the refinement | 0.1305 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
Diffraction radiation probe | neutron |
Diffraction radiation wavelength | 1.5364 Å |
Diffraction radiation type | neutron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4112530.html
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