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Information card for entry 4131141
Preview
| Coordinates | 4131141.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 Co I2 N4 |
|---|---|
| Calculated formula | C18 H18 Co I2 N4 |
| SMILES | [I-].I[Co]123[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1 |
| Title of publication | Relaxation Dynamics of Identical Trigonal Bipyramidal Cobalt Molecules with Different Local Symmetries and Packing Arrangements: Magnetostructural Correlations and ab inito Calculations. |
| Authors of publication | Woods, Toby J.; Ballesteros-Rivas, María F; Gómez-Coca, Silvia; Ruiz, Eliseo; Dunbar, Kim R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 50 |
| Pages of publication | 16407 - 16416 |
| a | 9.571 ± 0.0014 Å |
| b | 14.259 ± 0.002 Å |
| c | 16.834 ± 0.003 Å |
| α | 114.841 ± 0.002° |
| β | 100.24 ± 0.002° |
| γ | 91.62 ± 0.002° |
| Cell volume | 2037.9 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241424 (current) | 2019-11-25 | cif/ Adding structures of 4131136, 4131137, 4131138, 4131139, 4131140, 4131141 via cif-deposit CGI script. |
4131141.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.