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Information card for entry 4315651
Preview
| Coordinates | 4315651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H40 N6 P2 S6 V |
|---|---|
| Calculated formula | C60 H40 N6 P2 S6 V |
| SMILES | C1(S[V]23(SC(=C(S2)C#N)C#N)(SC=1C#N)SC(=C(S3)C#N)C#N)C#N.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Six-Membered Electron Transfer Series [V(dithiolene)3]z (z= 1+, 0, 1-, 2-, 3-, 4-). An X-ray Absorption Spectroscopic and Density Functional Theoretical Study |
| Authors of publication | Stephen Sproules; Thomas Weyhermüller; Serena DeBeer; Karl Wieghardt |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 5241 - 5261 |
| a | 19.8571 ± 0.0014 Å |
| b | 15.3014 ± 0.0011 Å |
| c | 18.1429 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5512.6 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0957 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179236 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/56. |
4315651.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4315651.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4315651.cif |
| 8807 | 2011-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4315651 via cif-deposit CGI script. |
4315651.cif |
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Users of the data should acknowledge the original authors of the
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