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Information card for entry 7112859
Preview
| Coordinates | 7112859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C128 H100 Fe4 N8 O4 P4 Pd4 |
|---|---|
| Calculated formula | C128 H100 Fe4 N8 O4 P4 Pd4 |
| SMILES | [c]123[cH]4[cH]5[cH]6[c]1([Pd]1([n]7c2cc(=O)n(c7)[Pd]2([c]78[c]9([cH]%10[cH]%11[cH]7[Fe]7%12%13%1489%10%11[cH]8[cH]%14[cH]%13[cH]%12[cH]78)c7cc(=O)n(c[n]27)[Pd]2([c]78[c]9([cH]%10[cH]%11[cH]7[Fe]7%12%13%1489%10%11[cH]8[cH]%14[cH]%13[cH]%12[cH]78)c7cc(=O)n(c[n]27)[Pd]2([c]78[c]9([cH]%10[cH]%11[cH]7[Fe]7%12%13%1489%10%11[cH]8[cH]%14[cH]%13[cH]%12[cH]78)c7cc(=O)n1c[n]27)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Fe]12783456[cH]3[cH]8[cH]7[cH]2[cH]13 |
| Title of publication | Design and synthesis of tetranuclear cluster monophosphine-cyclopalladated ferrocenylpyrimidinone complexes from the palladium-catalyzed hydroxylation of chloropyrimidine. |
| Authors of publication | Xu, Chen; Zhang, Ya-Peng; Wang, Zhi-Qiang; Fu, Wei-Jun; Hao, Xin-Qi; Xu, Yan; Ji, Bao-Ming |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 36 |
| Pages of publication | 6852 - 6854 |
| a | 17.7245 ± 0.0009 Å |
| b | 17.7245 ± 0.0009 Å |
| c | 22.88 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7187.9 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 86 |
| Hermann-Mauguin space group symbol | P 42/n :2 |
| Hall space group symbol | -P 4bc |
| Residual factor for all reflections | 0.0938 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180242 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28. |
7112859.cif |
| 112126 | 2014-04-29 | cif/ Adding structures of 7112859 via cif-deposit CGI script. |
7112859.cif |
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Users of the data should acknowledge the original authors of the
structural data.