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Information card for entry 7011094
Preview
| Coordinates | 7011094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C83 H67 Au Cu3 I P6 |
|---|---|
| Calculated formula | C83 H67 Au Cu3 I P6 |
| SMILES | [Au](C#CC#[C]12[Cu]3456[I]7[Cu]813([Cu]247([P](C[P]8(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)C[P]6(c1ccccc1)c1ccccc1)[P](C[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#CC#C |
| Title of publication | Some molecular rods: gold(I) complexes of 1,3-diynes. Crystal structures of Au(CCCCH)(PPh3) and {Cu3(μ-dppm)3}(μ3-I)(μ3-CCCCAuCCCCH) |
| Authors of publication | Michael I. Bruce; Ben C. Hall; Brian W. Skelton; Mark E. Smith; Allan H. White |
| Journal of publication | J. Chem. Soc., Dalton Trans. |
| Year of publication | 2002 |
| Journal issue | 6 |
| Pages of publication | 995 - 1001 |
| a | 30.858 ± 0.002 Å |
| b | 26.304 ± 0.001 Å |
| c | 19.0257 ± 0.0009 Å |
| α | 90° |
| β | 105.15 ± 0.001° |
| γ | 90° |
| Cell volume | 14906.2 ± 1.3 Å3 |
| Cell temperature | 153 K |
| Ambient diffraction temperature | 153 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 | 0.093 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for all reflections | 0.056 |
| Weighted residual factors for all reflections included in the refinement | 0.043 |
| Goodness-of-fit parameter for all reflections | 1.206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.221 |
| 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. |
7011094.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011094.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011094.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011094.cif |
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