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Information card for entry 4338331
Preview
| Coordinates | 4338331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C79 H34 B2 Cl2 Co F40 N6 O4 |
|---|---|
| Calculated formula | C79 H34 B2 Cl2 Co F40 N6 O4 |
| SMILES | [Co]1234([O]=[N]5C(OCC5(C)C)(c5[n]1cccc5)c1[n]2cccc1)[O]=[N]1C(OCC1(C)C)(c1[n]3cccc1)c1[n]4cccc1.ClCCl.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Solvate-Dependent Spin Crossover and Exchange in Cobalt(II) Oxazolidine Nitroxide Chelates. |
| Authors of publication | Gass, Ian A.; Tewary, Subrata; Rajaraman, Gopalan; Asadi, Mousa; Lupton, David W.; Moubaraki, Boujemaa; Chastanet, Guillaume; Létard, Jean-Francois; Murray, Keith S. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 10 |
| Pages of publication | 5055 - 5066 |
| a | 13.1755 ± 0.0009 Å |
| b | 14.1877 ± 0.0011 Å |
| c | 23.3401 ± 0.0017 Å |
| α | 90.191 ± 0.002° |
| β | 96.024 ± 0.003° |
| γ | 113.51 ± 0.002° |
| Cell volume | 3973.8 ± 0.5 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.1652 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for significantly intense reflections | 0.1475 |
| Weighted residual factors for all reflections included in the refinement | 0.1893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179486 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/83. |
4338331.cif |
| 115683 | 2014-06-05 | cif/ Updating files of 4338328, 4338329, 4338330, 4338331 Original log message: Adding full bibliography for 4338328--4338331.cif. |
4338331.cif |
| 113020 | 2014-05-08 | cif/ Adding structures of 4338331 via cif-deposit CGI script. |
4338331.cif |
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Users of the data should acknowledge the original authors of the
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