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Information card for entry 4069786
Preview
| Coordinates | 4069786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H64 Fe2 N6 S2 |
|---|---|
| Calculated formula | C50 H64 Fe2 N6 S2 |
| SMILES | c1([n+](c2c(cc3c(c2)n(c([n+]3C(C)(C)CC)/C([S-])=N/[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)C(C)(C)CC)n1C(C)(C)CC)C(C)(C)CC)/C([S-])=N/[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]8[cH]72 |
| Title of publication | Indirectly Connected Bis(N-Heterocyclic Carbene) Bimetallic Complexes: Dependence of Metal−Metal Electronic Coupling on Linker Geometry |
| Authors of publication | Tennyson, Andrew G.; Khramov, Dimitri M.; Varnado, C. Daniel; Creswell, Philip T.; Kamplain, Justin W.; Lynch, Vincent M.; Bielawski, Christopher W. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 17 |
| Pages of publication | 5142 |
| a | 7.1802 ± 0.0003 Å |
| b | 15.3752 ± 0.0006 Å |
| c | 20.6343 ± 0.0009 Å |
| α | 90° |
| β | 95.452 ± 0.002° |
| γ | 90° |
| Cell volume | 2267.66 ± 0.16 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1713 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178586 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/97. |
4069786.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069786.cif |
| 40442 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069785, 4069786 via cif-deposit CGI script. |
4069786.cif |
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Users of the data should acknowledge the original authors of the
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