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Information card for entry 4305845
Preview
| Coordinates | 4305845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H52 B8 Cl4 Fe Ir O4 P3 |
|---|---|
| Calculated formula | C55 H52 B8 Cl4 Fe Ir O4 P3 |
| SMILES | [IrH]1([P]([B]2345[BH]678[CH]9%10[BH]%11%126[BH]6%139[B]127%10[BH]14%13[BH]2%126[Fe]38%11(C#[O])(C#[O])(C#[O])[BH]512)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl |
| Title of publication | Formation of Intramolecular Rings in Ferramonocarbollide Complexes |
| Authors of publication | Andreas Franken; Bruce E. Hodson; Thomas D. McGrath; F. Gordon A. Stone |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 8788 - 8797 |
| a | 12.8499 ± 0.0003 Å |
| b | 15.1213 ± 0.0004 Å |
| c | 16.2676 ± 0.0004 Å |
| α | 68.664 ± 0.001° |
| β | 77.017 ± 0.001° |
| γ | 69.987 ± 0.001° |
| Cell volume | 2748.31 ± 0.12 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0782 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.134 |
| Weighted residual factors for all reflections included in the refinement | 0.1488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179096 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/58. |
4305845.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4305845.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4305845.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4305845.cif |
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Users of the data should acknowledge the original authors of the
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