Crystallography Open Database

Information card for entry 7227271

Preview

Coordinates	7227271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H44 Cl5 F6 Ir N4 O7 P2 S2
Calculated formula	C49 H44 Cl5 F6 Ir N4 O7 P2 S2
SMILES	[Ir](Cl)([P](c1ccccc1)(c1ccccc1)c1n(cc[n+]1c1ccccc1)C)([P](c1ccccc1)(c1ccccc1)c1n(cc[n+]1c1ccccc1)C)C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.ClCCl.ClCCl
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	12.1733 ± 0.0007 Å
b	12.9667 ± 0.0007 Å
c	19.521 ± 0.0011 Å
α	93.601 ± 0.002°
β	96.085 ± 0.002°
γ	111.847 ± 0.002°
Cell volume	2826.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0814
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1562
Weighted residual factors for all reflections included in the refinement	0.1798
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	7227271.cif
189174	2016-12-17	cif/ Adding structures of 7227271, 7227272 via cif-deposit CGI script.	7227271.cif