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Information card for entry 4115399
Preview
| Coordinates | 4115399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H44 B Co I P3 |
|---|---|
| Calculated formula | C48 H44 B Co I P3 |
| SMILES | [Co]12(I)[P](C[B](C[P]2(c2ccccc2)c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1 |
| Title of publication | Elucidation of a Low Spin Cobalt(II) System in a Distorted Tetrahedral Geometry |
| Authors of publication | David M. Jenkins; Angel J. Di Bilio; Matthew J. Allen; Theodore A. Betley; Jonas C. Peters |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 15336 - 15350 |
| a | 22.5443 ± 0.0017 Å |
| b | 12.7044 ± 0.0009 Å |
| c | 29.526 ± 0.002 Å |
| α | 90° |
| β | 90.23 ± 0.002° |
| γ | 90° |
| Cell volume | 8456.5 ± 1 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 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 | 0.0899 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.0786 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4115399.cif |
| 178924 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/53. |
4115399.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115399.cif |
| 68869 | 2012-11-21 | cif/ Adding structures of 4115399 via cif-deposit CGI script. |
4115399.cif |
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Users of the data should acknowledge the original authors of the
structural data.