Crystallography Open Database

Information card for entry 4114410

Preview

Coordinates	4114410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 Ir N O4
Calculated formula	C21 H30 Ir N O4
SMILES	C1(=CC(=[O][Ir]2(C3CCCCC3)(O1)([n]1ccccc1)[O]=C(C=C(O2)C)C)C)C
Title of publication	Alkane C-H Activation and Catalysis by an O-Donor Ligated Iridium Complex
Authors of publication	Antek G. Wong-Foy; Gaurav Bhalla; Xiang Yang Liu; Roy A. Periana
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	14292 - 14293
a	16.0199 ± 0.0018 Å
b	11.1848 ± 0.0013 Å
c	12.1863 ± 0.0014 Å
α	90°
β	102.917 ± 0.002°
γ	90°
Cell volume	2128.3 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.244
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
178915 (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 4/11/44.	4114410.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114410.cif
67724	2012-10-02	cif/ Adding structures of 4114410 via cif-deposit CGI script.	4114410.cif