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Information card for entry 1513719
Preview
| Coordinates | 1513719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C98 H175 Cr7 F8 N2 Ni O34 |
|---|---|
| Calculated formula | C98 H175 Cr7 F8 N2 Ni O34 |
| SMILES | C1(C(C)(C)C)=[O][Ni]234[F][Cr]56([F][Cr]78([F][Cr]9%10([F][Cr]%11%12([F][Cr]%13%14([F][Cr]%15%16([F][Cr](F)(O1)([O]=C(C(C)(C)C)O2)(OC(C(C)(C)C)=[O]%15)[O]=C(C(C)(C)C)O%16)(OC(C(C)(C)C)=[O]%13)[O]=C(C(C)(C)C)O%14)(OC(C(C)(C)C)=[O]%11)[O]=C(C(C)(C)C)O%12)(OC(C(C)(C)C)=[O]9)[O]=C(C(C)(C)C)O%10)(OC(C(C)(C)C)=[O]7)[O]=C(C(C)(C)C)O8)(OC(C(C)(C)C)=[O]5)[O]=C(C(C)(C)C)O6)(OC(C(C)(C)C)=[O]3)[O]=C(c1cccc(c1)C(=O)[O-])O4.CCC[NH2+]CCC.CC1(C)CCCC(C)(C)[NH2+]1 |
| Title of publication | The acid test: the chemistry of carboxylic acid functionalised {Cr7Ni} rings |
| Authors of publication | Whitehead, George F. S.; Ferrando-Soria, Jesùs; Christie, Lorna G.; Chilton, Nicholas F.; Timco, Grigore A.; Moro, Fabrizio; Winpenny, Richard E. P. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | 235 |
| a | 16.2899 ± 0.0008 Å |
| b | 30.037 ± 0.002 Å |
| c | 29.588 ± 0.002 Å |
| α | 90° |
| β | 97.377 ± 0.006° |
| γ | 90° |
| Cell volume | 14357.6 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1672 |
| Residual factor for significantly intense reflections | 0.0981 |
| Weighted residual factors for significantly intense reflections | 0.2565 |
| Weighted residual factors for all reflections included in the refinement | 0.3055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513719.cif |
| 105116 | 2014-03-11 | cif/ Adding structures of 1513717, 1513718, 1513719, 1513720, 1513721 via cif-deposit CGI script. |
1513719.cif |
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Users of the data should acknowledge the original authors of the
structural data.