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Information card for entry 4116990
Preview
| Coordinates | 4116990.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H71 B O2 P2 Ru |
|---|---|
| Calculated formula | C62 H56 B O2 P2 Ru |
| Title of publication | Alternative Mechanisms of the Alkyne to Vinylidene Isomerization Promoted by Half-Sandwich Ruthenium Complexes. X-ray Crystal Structures of [Cp*RuCCHCOOMe(dippe)][BPh4] and [Cp*RuH(C\τbCCOOMe)(dippe)][BPh4] (dippe = 1,2-bis(diisopropylphosphino)ethane; Cp* = C5Me5) |
| Authors of publication | Isaac de los Ríos; Manuel Jiménez Tenorio; M. Carmen Puerta; Pedro Valerga |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1997 |
| Journal volume | 119 |
| Pages of publication | 6529 - 6538 |
| a | 13.275 ± 0.002 Å |
| b | 14.672 ± 0.003 Å |
| c | 12.172 ± 0.002 Å |
| α | 95.81 ± 0.02° |
| β | 91.09 ± 0.01° |
| γ | 94.36 ± 0.01° |
| Cell volume | 2350.9 ± 0.7 Å3 |
| Cell temperature | 290.2 K |
| Ambient diffraction temperature | 290.2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.0695 |
| Goodness-of-fit parameter for significantly intense reflections | 1.687 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKalpha |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4116990.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4116990.cif |
| 73220 | 2013-02-14 | cif/ Adding structures of 4116990 via cif-deposit CGI script. |
4116990.cif |
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Users of the data should acknowledge the original authors of the
structural data.