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Information card for entry 7000398
Preview
| Coordinates | 7000398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (N,N'-bis(o-fluorophenyl)diaza-18-crown-6)diperchlorato barium(ii) |
|---|---|
| Chemical name | {N,N'-bis(o-fluorophenyl)diaza-18-crown-6}diperchlorato barium(II) |
| Formula | C24 H32 Ba Cl2 F2 N2 O12 |
| Calculated formula | C24 H32 Ba Cl2 F2 N2 O12 |
| SMILES | [Ba]1234567([F]c8c([N]91CC[O]2CC[O]3CC[N]5(CC[O]6CC[O]7CC9)c1ccccc1[F]4)cccc8)(OCl(=O)(=O)=O)OCl(=O)(=O)=O |
| Title of publication | Lariat ethers with fluoroaryl side-arms: a study of CF⋯metal cation interaction in the complexes of N-(o-fluoroaryl)azacrown ethers |
| Authors of publication | Sazonov, Petr K.; Minacheva, Lidiya Kh.; Churakov, Andrei V.; Sergienko, Vladimir S.; Artamkina, Galina A.; Oprunenko, Yuri F.; Beletskaya, Irina P. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 5 |
| Pages of publication | 843 - 850 |
| a | 8.178 ± 0.003 Å |
| b | 12.054 ± 0.003 Å |
| c | 15.072 ± 0.004 Å |
| α | 90° |
| β | 99.02 ± 0.03° |
| γ | 90° |
| Cell volume | 1467.4 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2164 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7000398.cif |
| 179681 | 2016-03-24 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/03. |
7000398.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7000398.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7000398.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7000398.cif |
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