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Information card for entry 7247611
Preview
Coordinates | 7247611.cif |
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Original paper (by DOI) | HTML |
Formula | C49 H41 Cl5 Ir N2 O5 P |
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Calculated formula | C49 H41 Cl5 Ir N2 O5 P |
SMILES | [Ir]12(Cl)([P](c3ccc(OC)cc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)([n]3c(oc4c3cccc4)c3c1cccc3)[n]1c(oc3c1cccc3)c1c2cccc1.C(Cl)Cl.C(Cl)Cl |
Title of publication | Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions |
Authors of publication | Chen, Yi-Sheng; Chiu, Siang-Yu; Li, Chia-Ying; Chen, Tsun-Ren; Chen, Jhy-Der |
Journal of publication | RSC Advances |
Year of publication | 2023 |
Journal volume | 13 |
Journal issue | 45 |
Pages of publication | 31948 - 31961 |
a | 12.34 ± 0.02 Å |
b | 12.49 ± 0.02 Å |
c | 16.46 ± 0.04 Å |
α | 86.17 ± 0.05° |
β | 69 ± 0.05° |
γ | 88.19 ± 0.05° |
Cell volume | 2363 ± 8 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 | 0.0804 |
Residual factor for significantly intense reflections | 0.0526 |
Weighted residual factors for significantly intense reflections | 0.1074 |
Weighted residual factors for all reflections included in the refinement | 0.1246 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
287190 (current) | 2023-11-01 | cif/ Adding structures of 7247609, 7247610, 7247611, 7247612, 7247613, 7247614, 7247615 via cif-deposit CGI script. |
7247611.cif |
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Users of the data should acknowledge the original authors of the
structural data.