Crystallography Open Database

Information card for entry 7042175

Preview

Coordinates	7042175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H44 Cl Ir N4 O2
Calculated formula	C39 H44 Cl Ir N4 O2
Title of publication	New, potentially chelating NHC ligands; synthesis, complexation studies, and preliminary catalytic evaluation.
Authors of publication	Ou, Arnold; Wu, Linglin; Salvador, Alvaro; Sipos, Gellert; Zhao, Guangzhen; Skelton, Brian W.; Sobolev, Alexandre N.; Dorta, Reto
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	11
Pages of publication	3631 - 3641
a	13.067 ± 0.0003 Å
b	16.7164 ± 0.0005 Å
c	16.8853 ± 0.0004 Å
α	94.087 ± 0.002°
β	109.624 ± 0.002°
γ	104.374 ± 0.003°
Cell volume	3316.64 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0508
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
195093 (current)	2017-04-05	cif/ Updating files of 7042167, 7042168, 7042169, 7042170, 7042171, 7042172, 7042173, 7042174, 7042175, 7042176, 7042177 Original log message: Adding full bibliography for 7042167--7042177.cif.	7042175.cif
192443	2017-02-22	cif/ Adding structures of 7042167, 7042168, 7042169, 7042170, 7042171, 7042172, 7042173, 7042174, 7042175, 7042176, 7042177 via cif-deposit CGI script.	7042175.cif