Crystallography Open Database

Information card for entry 4111964

4111963 << 4111964 >> 4111965

Preview

Coordinates	4111964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 Cl3 Ir N O5
Calculated formula	C17 H23 Cl3 Ir N O5
Title of publication	CH Activation with an O-Donor Iridium-Methoxo Complex
Authors of publication	William J. Tenn; Kenneth J. H. Young; Gaurav Bhalla; Jonas Oxgaard; William A. Goddard; Roy A. Periana
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	14172 - 14173
a	11.2909 ± 0.0008 Å
b	13.7659 ± 0.001 Å
c	13.924 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2164.2 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0246
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178890 (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 4/11/19.	4111964.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111964.cif
63581	2012-08-05	cif/ Adding structures of 4111964 via cif-deposit CGI script.	4111964.cif