Crystallography Open Database

Information card for entry 4109547

Preview

Coordinates	4109547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H32 Ir O P
Calculated formula	C33 H32 Ir O P
SMILES	[Ir]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([O]=Cc5c1cccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1
Title of publication	Iridium-Catalyzed [3 + 2] Annulation of 1,3-Dienes with ortho-Carbonylated Phenylboronic Acids. A Catalytic Process Involving Regioselective 1,2-Addition
Authors of publication	Takahiro Nishimura; Yuichi Yasuhara; Tamio Hayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7506 - 7507
a	14.629 ± 0.002 Å
b	10.5454 ± 0.0015 Å
c	34.763 ± 0.005 Å
α	90°
β	100.912 ± 0.006°
γ	90°
Cell volume	5265.9 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0541
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.173
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178841 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/95.	4109547.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109547.cif
58324	2012-05-28	cif/ Adding structures of 4109547 via cif-deposit CGI script.	4109547.cif