Crystallography Open Database

Information card for entry 7227272

Preview

Coordinates	7227272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H34 Cl2 Ir N4 P2
Calculated formula	C42 H34 Cl2 Ir N4 P2
SMILES	c1(ccccc1)[P](c1ccccc1)(c1n(c2ccccc2)ccn1)[Ir](Cl)([P](c1ccccc1)(c1ccccc1)c1n(c2ccccc2)ccn1)Cl
Title of publication	Efficient and recyclable Ir(i)-catalysts with the involvement of π-acceptor phosphines for N-alkylation of aryl amines with alcohols
Authors of publication	Liu, Huan; Wang, Dong-Liang; Chen, Xia; Lu, Yong; Zhao, Xiao-Li; Liu, Ye
Journal of publication	Green Chem.
Year of publication	2017
Journal volume	19
Journal issue	4
Pages of publication	1109
a	9.0997 ± 0.0003 Å
b	15.2322 ± 0.0005 Å
c	13.1977 ± 0.0005 Å
α	90°
β	93.109 ± 0.001°
γ	90°
Cell volume	1826.62 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0271
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193860 (current)	2017-03-05	cif/ Updating files of 7227271, 7227272 Original log message: Adding full bibliography for 7227271--7227272.cif.	7227272.cif
189174	2016-12-17	cif/ Adding structures of 7227271, 7227272 via cif-deposit CGI script.	7227272.cif