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Information card for entry 1508019
Preview
| Coordinates | 1508019.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,6-Bis[1,1-bis(2-pyridyl)ethyl]pyridine |
|---|---|
| Formula | C29 H25 N5 |
| Calculated formula | C29 H25 N5 |
| SMILES | n1c(cccc1)C(c1nc(ccc1)C(c1ncccc1)(c1ncccc1)C)(c1ncccc1)C |
| Title of publication | High-spin ground states via electron delocalization in mixed-valence imidazolate-bridged divanadium complexes. |
| Authors of publication | Bechlars, Bettina; D'Alessandro, Deanna M; Jenkins, David M.; Iavarone, Anthony T.; Glover, Starla D.; Kubiak, Clifford P.; Long, Jeffrey R. |
| Journal of publication | Nature chemistry |
| Year of publication | 2010 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | 362 - 368 |
| a | 17.919 ± 0.004 Å |
| b | 15.19 ± 0.004 Å |
| c | 8.255 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2246.9 ± 0.9 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 190 K |
| Number of distinct elements | 3 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A b a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.838 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194610 (current) | 2017-03-30 | cif/1/50/80/ (antanas@kurmis) Replacing the "?" symbol with the "-" symbol in the _chemical_name_systematic data item value in entries 1508019, 1508020, 1508021, 1508022, 1508023. |
1508019.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1508019.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508019.cif |
| 62565 | 2012-07-09 | cif/ Adding structures of 1508019 via cif-deposit CGI script. |
1508019.cif |
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