Crystallography Open Database

Information card for entry 4117636

Preview

Coordinates	4117636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H52 Cl2 F3 Ir N O5 P S
Calculated formula	C55 H52 Cl2 F3 Ir N O5 P S
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	22.8013 ± 0.0019 Å
b	11.9886 ± 0.001 Å
c	17.5732 ± 0.0015 Å
α	90°
β	93.3 ± 0.001°
γ	90°
Cell volume	4795.8 ± 0.7 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
178947 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/76.	4117636.cif
74757	2013-03-03	cif/ Adding structures of 4117636 via cif-deposit CGI script.	4117636.cif