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Information card for entry 4514152
Preview
Coordinates | 4514152.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H28 F3 Ir N2 O2 S |
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Calculated formula | C25 H28 F3 Ir N2 O2 S |
SMILES | [Ir]123456([NH2][C@H]([C@@H](N1S(=O)(=O)C(F)(F)F)c1ccccc61)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
Title of publication | A Bifunctional Iridium Catalyst Modified for Persistent Hydrogen Generation from Formic Acid: Understanding Deactivation via Cyclometalation of a 1,2-Diphenylethylenediamine Motif |
Authors of publication | Matsunami, Asuka; Kuwata, Shigeki; Kayaki, Yoshihito |
Journal of publication | ACS Catalysis |
Year of publication | 2017 |
Pages of publication | 4479 |
a | 20.7776 Å |
b | 14.3517 Å |
c | 18.813 Å |
α | 90° |
β | 111.073° |
γ | 90° |
Cell volume | 5234.75 Å3 |
Cell temperature | 93 K |
Ambient diffraction temperature | 93 K |
Number of distinct elements | 7 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for significantly intense reflections | 0.0359 |
Weighted residual factors for all reflections included in the refinement | 0.0935 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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197577 (current) | 2017-06-07 | cif/ Adding structures of 4514152 via cif-deposit CGI script. |
4514152.cif |
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