Crystallography Open Database

Information card for entry 7042176

Preview

Coordinates	7042176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33.75 H32.5 Cl2.5 D1.5 Ir N4 O4.25
Calculated formula	C33.75 H32 Cl2.5 D1.5 Ir N4 O4.25
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	9.8111 ± 0.0003 Å
b	11.5132 ± 0.0003 Å
c	15.6027 ± 0.0003 Å
α	74.248 ± 0.002°
β	88.409 ± 0.002°
γ	80.65 ± 0.002°
Cell volume	1673.47 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	7042176.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.	7042176.cif