Crystallography Open Database

Information card for entry 4087903

Preview

Coordinates	4087903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 Cl Ir N4 O4
Calculated formula	C36 H52 Cl Ir N4 O4
Title of publication	Rhodium(I) and Iridium(I) Complexes of the Conformationally Rigid IBioxMe4 Ligand: Computational and Experimental Studies of Unusually Tilted NHC Coordination Geometries
Authors of publication	Luy, Jan-Niclas; Hauser, Simone A.; Chaplin, Adrian B.; Tonner, Ralf
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5099
a	9.59136 ± 0.00013 Å
b	11.07078 ± 0.00016 Å
c	17.1694 ± 0.0003 Å
α	95.5851 ± 0.0012°
β	101.365 ± 0.0012°
γ	100.353 ± 0.0012°
Cell volume	1741.53 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0171
Residual factor for significantly intense reflections	0.0162
Weighted residual factors for significantly intense reflections	0.0393
Weighted residual factors for all reflections included in the refinement	0.0397
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
237109 (current)	2019-11-24	cif/ Adding structures of 4087903, 4087904, 4087905 via cif-deposit CGI script.	4087903.cif