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Information card for entry 7111514
Preview
| Coordinates | 7111514.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H50 Fe |
|---|---|
| Calculated formula | C48 H50 Fe |
| SMILES | [Fe](c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Monomeric, two-coordinate Mn, Fe and Co(ii) complexes featuring 2,6-(2,4,6-trimethylphenyl)phenyl ligands |
| Authors of publication | Kays (née Coombs), Deborah L.; Cowley, Andrew R. |
| Journal of publication | Chemical Communications |
| Year of publication | 2007 |
| Journal issue | 10 |
| Pages of publication | 1053 - 1055 |
| a | 10.4641 ± 0.0002 Å |
| b | 38.4046 ± 0.0003 Å |
| c | 19.1887 ± 0.0002 Å |
| α | 90° |
| β | 92.1247 ± 0.0003° |
| γ | 90° |
| Cell volume | 7706.05 ± 0.18 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Sample thermal history | The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. |
| Number of distinct elements | 3 |
| 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 | 0.118 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for all reflections | 0.1005 |
| Weighted residual factors for significantly intense reflections | 0.0512 |
| Weighted residual factors for all reflections included in the refinement | 0.0512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7111514.cif |
| 132221 | 2015-02-21 | cif/7/11/ (antanas@koala.ibt.lt) Updating bibliography for CIF 7111513, 7111514, 7111515. |
7111514.cif |
| 96562 | 2014-01-29 | cif/ Adding structures of 7111513, 7111514, 7111515 via cif-deposit CGI script. |
7111514.cif |
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Users of the data should acknowledge the original authors of the
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