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Information card for entry 1513717
Preview
| Coordinates | 1513717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C92 H162 Cr7 F8 N Ni O35 |
|---|---|
| Calculated formula | C92 H162 Cr7 F8 N Ni O35 |
| SMILES | [Ni]1234[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)([O]=C(O1)C(C)(C)C)([O]=C(O2)C(C)(C)C)(OC(=[O]%15)C(C)(C)C)OC(=[O]%16)C(C)(C)C)([O]=C(O%13)C(C)(C)C)OC(=[O]%14)C(C)(C)C)([O]=C(O%11)C(C)(C)C)OC(=[O]%12)C(C)(C)C)([O]=C(O9)C(C)(C)C)OC(=[O]%10)C(C)(C)C)([O]=C(O7)C(C)(C)C)OC(=[O]8)C(C)(C)C)([O]=C(O5)C(C)(C)C)OC(=[O]6)C(C)(C)C)([O]=C(O3)C(C)(C)C)OC(=[O]4)c1cccc(c1)C(=O)O.[NH2+](CCC)CCC.O=C(C)C |
| 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 | 55.3514 ± 0.0013 Å |
| b | 16.6288 ± 0.0004 Å |
| c | 32.7345 ± 0.0006 Å |
| α | 90° |
| β | 115.557 ± 0.003° |
| γ | 90° |
| Cell volume | 27181.7 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1721 |
| Residual factor for significantly intense reflections | 0.1468 |
| Weighted residual factors for significantly intense reflections | 0.3671 |
| Weighted residual factors for all reflections included in the refinement | 0.385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1513717.cif |
| 105116 | 2014-03-11 | cif/ Adding structures of 1513717, 1513718, 1513719, 1513720, 1513721 via cif-deposit CGI script. |
1513717.cif |
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Users of the data should acknowledge the original authors of the
structural data.