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Information card for entry 4106801
Preview
| Coordinates | 4106801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C151 H150 Co2 N16 O23 P2 Ru4 |
|---|---|
| Calculated formula | C151 H150 Co2 N16 O23 P2 Ru4 |
| SMILES | [Ru]1234([Ru](N(c5[n]1cccc5)c1cc(OC)cc(OC)c1)(N(c1[n]2cccc1)c1cc(OC)cc(OC)c1)(N(c1[n]3cccc1)c1cc(OC)cc(OC)c1)N(c1[n]4cccc1)c1cc(OC)cc(OC)c1)C#C[C]12[Co]34([Co]1([P](C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([C]=24C#C[Ru]1234[Ru](N(c5[n]1cccc5)c1cc(OC)cc(OC)c1)(N(c1[n]2cccc1)c1cc(OC)cc(OC)c1)(N(c1[n]3cccc1)c1cc(OC)cc(OC)c1)N(c1[n]4cccc1)c1cc(OC)cc(OC)c1)(C#[O])C#[O])(C#[O])C#[O].O1CCCC1.O1CCCC1.O1CCCC1 |
| Title of publication | Modulation of Electronic Couplings within Ru2-Polyyne Frameworks |
| Authors of publication | Bin Xi; Isiah P.-C. Liu; Guo-Lin Xu; Mohommad M. R. Choudhuri; Maria C. DeRosa; Robert J. Crutchley; Tong Ren |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 15094 - 15104 |
| a | 18.7179 ± 0.0008 Å |
| b | 22.1686 ± 0.0014 Å |
| c | 22.2364 ± 0.0014 Å |
| α | 114.086 ± 0.003° |
| β | 98.165 ± 0.002° |
| γ | 101.781 ± 0.002° |
| Cell volume | 7979.7 ± 0.8 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MO-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178814 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/68. |
4106801.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106801.cif |
| 53612 | 2012-04-20 | cif/ Adding structures of 4106801 via cif-deposit CGI script. |
4106801.cif |
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Users of the data should acknowledge the original authors of the
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