Crystallography Open Database

Information card for entry 7713003

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Coordinates	7713003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H38 F3 Ir O4 P2
Calculated formula	C24 H38 F3 Ir O4 P2
SMILES	[Ir]123([P](Oc4cccc(O[P]1(C(C)(C)C)C(C)(C)C3)c24)(C(C)(C)C)C(C)(C)C)OC(=O)C(F)(F)F
Title of publication	Oxidation-induced C-H bond activation in iridium pincer complexes
Authors of publication	Polukeev, Alexey V.; Tasic, Magdalena
Journal of publication	Dalton Transactions
Year of publication	2023
a	8.4105 ± 0.0004 Å
b	10.8472 ± 0.0005 Å
c	17.0954 ± 0.0007 Å
α	92.654 ± 0.003°
β	103.093 ± 0.004°
γ	111.264 ± 0.004°
Cell volume	1401.41 ± 0.12 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for significantly intense reflections	1.34
Goodness-of-fit parameter for all reflections included in the refinement	1.32
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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