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Information card for entry 7105903
Preview
| Coordinates | 7105903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H30 O2 Ru |
|---|---|
| Calculated formula | C28 H30 O2 Ru |
| SMILES | [Ru]12345678([c]9([c]1(C)[c]7([c]3([c]69C)C)C)C)[CH](=[C]12COC[C]41=[C]5(c1ccccc1)O8)c1ccccc1 |
| Title of publication | Activation of a water molecule under mild conditions by ruthenacyclopentatriene: mechanism of hydrative cyclization of diynes |
| Authors of publication | Ken Yamashita; Hisao Nishiyama |
| Journal of publication | Chem.Commun. |
| Year of publication | 2011 |
| Journal volume | 47 |
| Pages of publication | 1556 |
| a | 8.2716 ± 0.0008 Å |
| b | 23.868 ± 0.002 Å |
| c | 11.4379 ± 0.0011 Å |
| α | 90° |
| β | 93.401 ± 0.002° |
| γ | 90° |
| Cell volume | 2254.2 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0657 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1451 |
| Weighted residual factors for all reflections included in the refinement | 0.1514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180163 (current) | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/59. |
7105903.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7105903.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7105903.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
7105903.cif |
| 7549 | 2011-02-02 | ../uploads/cif-deposit/cod/cif Adding structures of 7105903 via cif-deposit CGI script. |
7105903.cif |
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Users of the data should acknowledge the original authors of the
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