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Information card for entry 7010810
Preview
| Coordinates | 7010810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Cr(dpm)~2~(NIT2-py)]PF~6~ |
|---|---|
| Chemical name | Bis(2,2,6,6-tetramethylhepta-3,5-dionato)(2-(2'-(pyridyl)-4,4,5,5-tetramethyl- 4,5-dihydro-1H-imidazolyl-3-oxide-1-oxyl)chromium(III) Hexafluorophosphate |
| Formula | C34 H54 Cr F6 N3 O6 P |
| Calculated formula | C34 H54 Cr F6 N3 O6 P |
| SMILES | [Cr]123(ON4C(=N(=O)C(C4(C)C)(C)C)c4[n]3cccc4)(OC(=CC(=[O]1)C(C)(C)C)C(C)(C)C)[O]=C(C(C)(C)C)C=C(O2)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Synthesis, magnetic properties, and electronic spectra of mixed ligand bis(β-diketonato)chromium(III) complexes with a chelated nitronyl nitroxide radical: X-ray structure of [Cr(dpm)2(NIT2py)]PF6 |
| Authors of publication | Yasunori Tsukahara; Atsushi Iino; Takafumi Yoshida; Takayoshi Suzuki; Sumio Kaizaki |
| Journal of publication | J. Chem. Soc., Dalton Trans. |
| Year of publication | 2002 |
| Journal issue | 2 |
| Pages of publication | 181 - 187 |
| a | 13.94 ± 0.004 Å |
| b | 31.191 ± 0.012 Å |
| c | 13.96 ± 0.004 Å |
| α | 90° |
| β | 137.029 ± 0.017° |
| γ | 90° |
| Cell volume | 4137 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.3712 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.1866 |
| Weighted residual factors for all reflections included in the refinement | 0.2958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.885 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179812 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/08. |
7010810.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7010810.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7010810.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7010810.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7010810.cif |
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