Crystallography Open Database

Information card for entry 4117635

Preview

Coordinates	4117635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H59 Cl2 F3 Ir N O5 P S
Calculated formula	C52 H59 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	11.5909 ± 0.0012 Å
b	12.9494 ± 0.0013 Å
c	17.5333 ± 0.0017 Å
α	96.829 ± 0.002°
β	95.085 ± 0.002°
γ	109.859 ± 0.001°
Cell volume	2434 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0538
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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.	4117635.cif
74756	2013-03-03	cif/ Adding structures of 4117635 via cif-deposit CGI script.	4117635.cif