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Information card for entry 4063253
Preview
Coordinates | 4063253.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H24 F21 I Ir P |
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Calculated formula | C23 H24 F21 I Ir P |
SMILES | [Ir]1234(I)([P](C)(C)C)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C |
Title of publication | Variable-Temperature NMR Determination of the Barriers to Rotation about the Ir-C σ-Bond in a Series of Primary Perfluoroalkyl Iridium Complexes [IrCp*{(CF2)nCF3}(PMe3)2]+X- [n =1, 2, 3, 5, 7, 9, 11; X =I, OTf] |
Authors of publication | Cheryl J. Bourgeois; Hui Huang; Roman B. Larichev; Lev N. Zakharov; Arnold L. Rheingold; Russell P. Hughes |
Journal of publication | Organometallics |
Year of publication | 2007 |
Journal volume | 26 |
Pages of publication | 264 - 271 |
a | 24.772 ± 0.009 Å |
b | 9.545 ± 0.003 Å |
c | 28.6 ± 0.01 Å |
α | 90° |
β | 111.08 ± 0.009° |
γ | 90° |
Cell volume | 6310 ± 4 Å3 |
Cell temperature | 213 ± 2 K |
Ambient diffraction temperature | 213 ± 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 | 0.0722 |
Residual factor for significantly intense reflections | 0.0615 |
Weighted residual factors for significantly intense reflections | 0.181 |
Weighted residual factors for all reflections included in the refinement | 0.1933 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.