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Information card for entry 7112843
Preview
| Coordinates | 7112843.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H54 N10 Ni2 O12 |
|---|---|
| Calculated formula | C54 H54 N10 Ni2 O12 |
| SMILES | COc1ccc(cc1)COC1N=[N]2C(C)=C3C=CC=C4C(C)=[N]5N=C(O[Ni]67895[N]34[Ni]3429([N](=C(C)C2=CC=CC(=C(C)[N]7=NC(=[O]8)OCc5ccc(cc5)OC)[N]632)N=C(OCc2ccc(cc2)OC)O4)O1)OCc1ccc(cc1)OC |
| Title of publication | The coordination preferences of metal centres modulate superexchange coupling interactions in a metallo-supramolecular helical assembly. |
| Authors of publication | Pedrido, Rosa; Vázquez López, Miguel; Sorace, Lorenzo; González-Noya, Ana M; Cwiklinska, Magdalena; Suárez-Gómez, Vanesa; Zaragoza, Guillermo; Bermejo, Manuel R. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 26 |
| Pages of publication | 4797 - 4799 |
| a | 14.798 ± 0.003 Å |
| b | 14.821 ± 0.003 Å |
| c | 15.663 ± 0.003 Å |
| α | 106.501 ± 0.004° |
| β | 115.704 ± 0.003° |
| γ | 101.319 ± 0.004° |
| Cell volume | 2757.5 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180242 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28. |
7112843.cif |
| 112118 | 2014-04-29 | cif/ Adding structures of 7112842, 7112843 via cif-deposit CGI script. |
7112843.cif |
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Users of the data should acknowledge the original authors of the
structural data.