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Information card for entry 7113513
Preview
| Coordinates | 7113513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C106 H148 Fe N4 Na2 O16.5 P4 |
|---|---|
| Calculated formula | C106 H148 Fe N4 Na2 O16.5 P4 |
| SMILES | C1(=C(P([Fe]2(P(c3ccccc3)C(=C(P2c2ccccc2)c2ccccc2)c2ccccc2)P1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[Na]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.[Na]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.C1CCOC1.C1COCC1.C1COCC1.C1CCOC1.C1COCC1 |
| Title of publication | Neutral and dianionic iron and ruthenium 1,4-diphosphabutadiene complexes |
| Authors of publication | Moores, Audrey; Mézailles, Nicolas; Ricard, Louis; Mathey, François; Le Floch, Pascal |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 15 |
| Pages of publication | 1914 - 1915 |
| a | 52.679 ± 0.001 Å |
| b | 13.722 ± 0.001 Å |
| c | 30.639 ± 0.001 Å |
| α | 90° |
| β | 113.19 ± 0.001° |
| γ | 90° |
| Cell volume | 20358.3 ± 1.7 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1296 |
| Residual factor for significantly intense reflections | 0.0737 |
| Weighted residual factors for significantly intense reflections | 0.1785 |
| Weighted residual factors for all reflections included in the refinement | 0.2125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7103817 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211691 (current) | 2018-10-29 | cif/7: Fixing Z values and formulae |
7113513.cif |
| 210589 | 2018-09-08 | cif/7/ Updating bibliography in entries 7103817-7103818, 7113513-7113514. Marking entries 7113513-7113514 as duplicates of entries 7103817-7103818. |
7113513.cif |
| 180249 | 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 7/11/35. |
7113513.cif |
| 115102 | 2014-06-02 | cif/ Adding structures of 7113513, 7113514 via cif-deposit CGI script. |
7113513.cif |
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