Crystallography Open Database

Information card for entry 4349350

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Coordinates	4349350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 F6 Ir N2 P
Calculated formula	C32 H44 F6 Ir N2 P
Title of publication	Iridium Cyclooctene Complex That Forms a Hyperpolarization Transfer Catalyst before Converting to a Binuclear C-H Bond Activation Product Responsible for Hydrogen Isotope Exchange.
Authors of publication	Iali, Wissam; Green, Gary G. R.; Hart, Sam J.; Whitwood, Adrian C.; Duckett, Simon B.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	22
Pages of publication	11639 - 11643
a	16.4575 ± 0.0004 Å
b	17.2962 ± 0.0004 Å
c	22.7986 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6489.7 ± 0.3 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
233886 (current)	2019-11-23	cif/ Adding structures of 4349350 via cif-deposit CGI script.	4349350.cif