Crystallography Open Database

Information card for entry 4074106

Preview

Coordinates	4074106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H55 Ir N2 P2 S
Calculated formula	C38 H55 Ir N2 P2 S
Title of publication	C−H Oxidative Addition to a (PNP)Ir Center and Ligand-Induced Reversal of Benzyl/Aryl Selectivity
Authors of publication	Zhu, Yanjun; Fan, Lei; Chen, Chun-Hsing; Finnell, Shannon R.; Foxman, Bruce M.; Ozerov, Oleg V.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	27
Pages of publication	6701
a	11.7373 ± 0.0009 Å
b	17.2111 ± 0.0013 Å
c	18.3398 ± 0.0013 Å
α	90°
β	94.126 ± 0.004°
γ	90°
Cell volume	3695.3 ± 0.5 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
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	0.0305
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for all reflections	0.0591
Weighted residual factors for significantly intense reflections	0.0494
Weighted residual factors for all reflections included in the refinement	0.0591
Goodness-of-fit parameter for all reflections included in the refinement	0.9444
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
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.	4074106.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074106.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4074106.cif
46745	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4074106 via cif-deposit CGI script.	4074106.cif