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Information card for entry 4104074
Preview
| Coordinates | 4104074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H33 B Cu F4 N5 |
|---|---|
| Calculated formula | C50 H33 B Cu F4 N5 |
| Title of publication | A Single Molecular System Gating Electron Transfer by Ring Inversion of a Methylpyridylpyrimidine Ligand on Copper |
| Authors of publication | Kuniharu Nomoto; Shoko Kume; Hiroshi Nishihara |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 3830 - 3831 |
| a | 11.564 ± 0.004 Å |
| b | 23.307 ± 0.008 Å |
| c | 14.844 ± 0.006 Å |
| α | 90° |
| β | 102.17 ± 0.006° |
| γ | 90° |
| Cell volume | 3911 ± 2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1095 |
| Residual factor for significantly intense reflections | 0.094 |
| Weighted residual factors for significantly intense reflections | 0.2512 |
| Weighted residual factors for all reflections included in the refinement | 0.2656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104074.cif |
| 178786 | 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 4/10/40. |
4104074.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104074.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104074.cif |
| 28581 | 2011-10-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4104074 via cif-deposit CGI script. |
4104074.cif |
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Users of the data should acknowledge the original authors of the
structural data.