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Information card for entry 7011725
Preview
| Coordinates | 7011725.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H36 B F3 N10 Ni O3 S |
|---|---|
| Calculated formula | C39 H36 B F3 N10 Ni O3 S |
| SMILES | [Ni]12([n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)([N]#CCCC#N)[N]#CCCC#N.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Highly labile cationic tris-acetonitrile complexes, [TpRM(NCMe)3]OTf (M = Ni, Co; TpR: hydrotrispyrazolylborato, R = Ph, Me and iPr2): versatile precursors for TpR-containing nickel and cobalt complexes |
| Authors of publication | Uehara, Kazuhiro; Hikichi, Shiro; Akita, Munetaka |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2002 |
| Journal issue | 18 |
| Pages of publication | 3529 |
| a | 10.5223 ± 0.0005 Å |
| b | 12.9743 ± 0.0008 Å |
| c | 29.989 ± 0.001 Å |
| α | 90° |
| β | 99.029 ± 0.004° |
| γ | 90° |
| Cell volume | 4043.4 ± 0.3 Å3 |
| Cell temperature | 213.2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for all reflections included in the refinement | 0.1834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7011725.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7011725.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011725.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011725.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011725.cif |
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Users of the data should acknowledge the original authors of the
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