Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4110630
Preview
| Coordinates | 4110630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C102 H120 N6 Yb2 |
|---|---|
| Calculated formula | C74 H88 N6 Yb2 |
| SMILES | [n]12ccccc1c1[n]3[Yb]456789%10%112([c]2([c]4([c]5([c]6([c]72C)CC)C)C)C)([c]2([c]8([c]9([c]%10([c]%112C)C)C)CC)C)[n]2c(c3cc(c1)c1cc3[n]4c(c1)c1[n](cccc1)[Yb]156789%10%114([c]4([c]1([c]5([c]6([c]74C)C)C)CC)C)([n]1ccccc31)[c]1([c]8([c]9([c]%10([c]%111C)CC)C)C)C)cccc2 |
| Title of publication | Ytterbocene Charge-Transfer Molecular Wire Complexes |
| Authors of publication | Christin N. Carlson; Christopher J. Kuehl; Ryan E. Da Re; Jacqueline M. Veauthier; Eric J. Schelter; Ashley E. Milligan; Brian L. Scott; Eric D. Bauer; J. D. Thompson; David E. Morris; Kevin D. John |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 7230 - 7241 |
| a | 19.553 ± 0.005 Å |
| b | 11.027 ± 0.003 Å |
| c | 16.878 ± 0.004 Å |
| α | 90° |
| β | 91.985 ± 0.005° |
| γ | 90° |
| Cell volume | 3636.9 ± 1.6 Å3 |
| Cell temperature | 141 ± 1 K |
| Ambient diffraction temperature | 141 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0584 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178877 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/06. |
4110630.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110630.cif |
| 59430 | 2012-06-06 | cif/ Adding structures of 4110630 via cif-deposit CGI script. |
4110630.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.