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Information card for entry 7705175
Preview
| Coordinates | 7705175.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Cu(NNN-pincer)-OH] (Me4N) |
|---|---|
| Chemical name | The crystal data of this complex were collected for several times after recrystalizations with the consideration of different solvents, Et2O diffusion, vaporation and decreasing the temperature and so on. Finally, a large crystal was chosen for data collection and the diffraction data gave the best result on the solution of crystal structure, which is presented in this report. The poor data could be attributed to the asymmetric parts of allyl chain (CH2-CH=CH2) and the methyl group in the 2,6-position of phenyl rings, which led to strong disordered models in this structure with cis and trans conformational isomer presenting occypancies of 0.73 and 0.27, respectively, in the final refinement. The bond lengths, bond angles and the temperature factors of disordered atoms were restrained by using commands of DFIX and DELU & SIMU. All the hydrogen atoms were added geometrically. |
| Formula | C31 H38 Cu N4 O3 |
| Calculated formula | C31 H38 Cu N4 O3 |
| Title of publication | Copper(II)-hydroxide facilitated C-C bond formation: the carboxamido pyridine system <i>versus</i> the methylimino pyridine system. |
| Authors of publication | Li, Yinghua; Fan, Weibin; Zhang, Zilong; Xie, Xingkun; Xiang, Shiqun; Huang, Deguang |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 35 |
| Pages of publication | 12189 - 12196 |
| a | 18.1135 ± 0.001 Å |
| b | 12.8871 ± 0.0006 Å |
| c | 12.7862 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2984.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1423 |
| Residual factor for significantly intense reflections | 0.1262 |
| Weighted residual factors for significantly intense reflections | 0.3111 |
| Weighted residual factors for all reflections included in the refinement | 0.3276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257559 (current) | 2020-10-06 | cif/ Updating files of 7705173, 7705174, 7705175, 7705176, 7705177, 7705178, 7705179, 7705180 Original log message: Adding full bibliography for 7705173--7705180.cif. |
7705175.cif |
| 255414 | 2020-08-18 | cif/ Adding structures of 7705173, 7705174, 7705175, 7705176, 7705177, 7705178, 7705179, 7705180 via cif-deposit CGI script. |
7705175.cif |
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