Crystallography Open Database

Information card for entry 4349348

Preview

Coordinates	4349348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 Cl2 Ir2 N4 O
Calculated formula	C24 H30 Cl2 Ir2 N4 O
SMILES	c1cccc2[IrH]34([Cl][IrH]3(Cl)([H]4)([n]12)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1.C1CCCO1
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	10.33293 ± 0.00013 Å
b	13.35619 ± 0.00019 Å
c	18.9458 ± 0.0002 Å
α	90°
β	96.295 ± 0.0012°
γ	90°
Cell volume	2598.92 ± 0.06 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 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	0.0332
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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

Version history

Revision	Date	Message	Files
233882 (current)	2019-11-23	cif/ Adding structures of 4349348 via cif-deposit CGI script.	4349348.cif