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Information card for entry 4512105
Preview
| Coordinates | 4512105.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H31 Cl Ir N2 O2 P |
|---|---|
| Calculated formula | C44 H31 Cl Ir N2 O2 P |
| SMILES | [Ir]12(c3ccccc3c3[n]1c1c(cccc1)o3)(c1ccccc1c1[n]2c2c(cccc2)o1)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis, Structures of Benzoxazolyl Iridium(III) Complexes, and Applications on C‒C and C‒N Bond Formation Reactions under Solvent-Free Conditions: Catalytic Activity Enhanced by Noncoordinating Anion without Silver Effect |
| Authors of publication | Wang, Dawei; Zhao, Keyan; Xu, Chongying; Miao, Hongyan; Ding, Yuqiang |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 11 |
| Pages of publication | 3910 |
| a | 11.7801 ± 0.0007 Å |
| b | 14.2655 ± 0.0008 Å |
| c | 17.1787 ± 0.001 Å |
| α | 88.278 ± 0.001° |
| β | 80.64 ± 0.001° |
| γ | 69.608 ± 0.001° |
| Cell volume | 2668.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0408 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179668 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21. |
4512105.cif |
| 126816 | 2014-11-11 | cif/ Updating files of 4512105, 4512106 Original log message: Adding full bibliography for 4512105--4512106.cif. |
4512105.cif |
| 125086 | 2014-10-08 | cif/ Adding structures of 4512105, 4512106 via cif-deposit CGI script. |
4512105.cif |
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Users of the data should acknowledge the original authors of the
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