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Information card for entry 4071399
Preview
| Coordinates | 4071399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H31 I P2 Ru |
|---|---|
| Calculated formula | C32 H31 I P2 Ru |
| SMILES | I[Ru]12345([P](c6ccccc6)(c6ccccc6)[C@@H](C[P]1(c1ccccc1)c1ccccc1)C)[cH]1[cH]2[cH]3[cH]4[cH]51 |
| Title of publication | Pyramidal Stability of Chiral-at-Metal Half-Sandwich 16-Electron Fragments [CpRu(P−P′)] |
| Authors of publication | Brunner, Henri; Muschiol, Manfred; Tsuno, Takashi; Takahashi, Takemoto; Zabel, Manfred |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 14 |
| Pages of publication | 3514 |
| a | 8.4821 ± 0.0015 Å |
| b | 15.0654 ± 0.0008 Å |
| c | 11.0948 ± 0.0008 Å |
| α | 90° |
| β | 91.851 ± 0.009° |
| γ | 90° |
| Cell volume | 1417 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0303 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0476 |
| Weighted residual factors for all reflections included in the refinement | 0.0482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178602 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/13. |
4071399.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4071399.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071399.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071399.cif |
| 43183 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071399 via cif-deposit CGI script. |
4071399.cif |
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Users of the data should acknowledge the original authors of the
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