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Information card for entry 4084237
Preview
| Coordinates | 4084237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H78 N4 P4 Ru2 |
|---|---|
| Calculated formula | C84 H78 N4 P4 Ru2 |
| SMILES | [Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(C#CC(=C(C#N)C#N)C(=C(C#N)C#N)C#C[Ru]16789([P](c%10ccccc%10)(c%10ccccc%10)CC[P]1(c1ccccc1)c1ccccc1)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C |
| Title of publication | From Molecular Wires to Molecular Resistors: TCNE, a Class-III/Class-II Mixed-Valence Chemical Switch |
| Authors of publication | Burgun, Alexandre; Ellis, Benjamin G.; Roisnel, Thierry; Skelton, Brian W.; Bruce, Michael I.; Lapinte, Claude |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 16 |
| Pages of publication | 4209 |
| a | 14.8635 ± 0.0008 Å |
| b | 18.5242 ± 0.001 Å |
| c | 25.6428 ± 0.0013 Å |
| α | 90° |
| β | 98.6 ± 0.001° |
| γ | 90° |
| Cell volume | 6981 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1018 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.872 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4084237.cif |
| 123105 | 2014-09-06 | cif/ Updating files of 4084236, 4084237, 4084238, 4084239 Original log message: Adding full bibliography for 4084236--4084239.cif. |
4084237.cif |
| 122161 | 2014-08-18 | cif/ Adding structures of 4084236, 4084237, 4084238, 4084239 via cif-deposit CGI script. |
4084237.cif |
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