Crystallography Open Database

Information card for entry 4349349

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Coordinates	4349349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 Cl Ir N2
Calculated formula	C18 H26 Cl Ir N2
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	39.287 ± 0.002 Å
b	12.3049 ± 0.0007 Å
c	8.9973 ± 0.0005 Å
α	90°
β	94.218 ± 0.006°
γ	90°
Cell volume	4337.7 ± 0.4 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1612
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
233884 (current)	2019-11-23	cif/ Adding structures of 4349349 via cif-deposit CGI script.	4349349.cif