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Information card for entry 7011377
Preview
| Coordinates | 7011377.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H36 Fe2 O9 Ru3 |
|---|---|
| Calculated formula | C54 H36 Fe2 O9 Ru3 |
| SMILES | [Ru]12([Ru]34567([Ru]8(C#[O])(C#[O])(C#[O])[C]5(=[CH]4[C]23(C1=C(c1ccccc1)c1ccccc1)[CH]6=[C]78[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O].c1ccccc1 |
| Title of publication | Some reactions of allenylidene-ruthenium cluster carbonyls with alkynes |
| Authors of publication | Michael I. Bruce; Natasha N. Zaitseva; Brian W. Skelton; Allan H. White |
| Journal of publication | J. Chem. Soc., Dalton Trans. |
| Year of publication | 2002 |
| Journal issue | 8 |
| Pages of publication | 1678 - 1686 |
| a | 16.889 ± 0.0014 Å |
| b | 18.235 ± 0.001 Å |
| c | 15.578 ± 0.001 Å |
| α | 90° |
| β | 104.117 ± 0.002° |
| γ | 90° |
| Cell volume | 4652.7 ± 0.6 Å3 |
| Cell temperature | 153 K |
| Ambient diffraction temperature | 153 K |
| Number of distinct elements | 5 |
| 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 | 0.065 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for all reflections | 0.045 |
| Weighted residual factors for all reflections included in the refinement | 0.04 |
| Goodness-of-fit parameter for all reflections | 1.018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7011377.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011377.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011377.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011377.cif |
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