Crystallography Open Database

Information card for entry 4117637

Preview

Coordinates	4117637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49.75 H52.5 Cl3.5 F6 Ir N O2 P Sb
Calculated formula	C49.75 H48 Cl3.5 F6 Ir N O2 P Sb
Title of publication	Iridium-Catalyzed Allylic Alkylation Reaction with N-Aryl Phosphoramidite Ligands: Scope and Mechanistic Studies
Authors of publication	Wen-Bo Liu; Chao Zheng; Chun-Xiang Zhuo; Li-Xin Dai; Shu-Li You
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4812 - 4821
a	11.25 ± 0.002 Å
b	20.725 ± 0.004 Å
c	21.178 ± 0.004 Å
α	90°
β	97.717 ± 0.003°
γ	90°
Cell volume	4893.1 ± 1.6 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4117637.cif
74758	2013-03-03	cif/ Adding structures of 4117637 via cif-deposit CGI script.	4117637.cif