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Information card for entry 4084731
Preview
Coordinates | 4084731.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H32 F3 Ir N2 O4 S2 |
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Calculated formula | C19 H32 F3 Ir N2 O4 S2 |
SMILES | [Ir]1234(C)(=C5N(C=CN5C)C)([S](=O)(C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Oxyfunctionalization with Cp*IrIII(NHC)(Me)L Complexes |
Authors of publication | Lehman, Matthew C.; Boyle, Paul D.; Sommer, Roger D.; Ison, Elon A. |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 19 |
Pages of publication | 5081 |
a | 13.548 ± 0.003 Å |
b | 15.244 ± 0.004 Å |
c | 23.09 ± 0.007 Å |
α | 90° |
β | 95.701 ± 0.007° |
γ | 90° |
Cell volume | 4745 ± 2 Å3 |
Cell temperature | 110 K |
Ambient diffraction temperature | 110 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.091 |
Residual factor for significantly intense reflections | 0.0422 |
Weighted residual factors for significantly intense reflections | 0.0811 |
Weighted residual factors for all reflections included in the refinement | 0.0933 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178736 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/47. |
4084731.cif |
126805 | 2014-11-11 | cif/ Adding structures of 4084731, 4084732 via cif-deposit CGI script. |
4084731.cif |
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Users of the data should acknowledge the original authors of the
structural data.