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Information card for entry 4114971
Preview
| Coordinates | 4114971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Rh6(CO)14(Ppy3) |
|---|---|
| Formula | C26 H12 N3 O14 P Rh6 |
| Calculated formula | C26 H12 N3 O14 P Rh6 |
| SMILES | [Rh]123456([Rh]789%10([Rh]%11%12%131([Rh]1%143([Rh]327([Rh]8%111([C]%10%13=O)([C]%143=O)(C#[O])C#[O])([C]49=O)(C#[O])C#[O])([C]5%12=O)(C#[O])C#[O])(C#[O])C#[O])(C#[O])[CH]1N([P]6(n2cccc2)n2cccc2)C=CC=1)C#[O] |
| Title of publication | Tripyrrolylphosphine as a Unique Bridging Ligand in the Rh6(CO)14(μ2-P(NC4H4)3) Cluster: Structure, Bonding, Fluxionality, Thermodynamics, and Kinetics Studies |
| Authors of publication | Claudia Babij; C. Scott Browning; David H. Farrar; Igor O. Koshevoy; Ivan S. Podkorytov; Anthony J. Poë; Sergey P. Tunik |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 8922 - 8931 |
| a | 14.9505 ± 0.0008 Å |
| b | 9.4316 ± 0.0004 Å |
| c | 23.3019 ± 0.0013 Å |
| α | 90° |
| β | 96.38 ± 0.02° |
| γ | 90° |
| Cell volume | 3265.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0813 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.1312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178920 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/49. |
4114971.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114971.cif |
| 68355 | 2012-10-25 | cif/ Adding structures of 4114971 via cif-deposit CGI script. |
4114971.cif |
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