Crystallography Open Database

Information card for entry 4087230

Preview

Coordinates	4087230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H45 Ir N O2 P
Calculated formula	C37 H45 Ir N O2 P
SMILES	[Ir]12([P](C(C)C)(C(C)C)C(C)C)([n]3c(c4c2cccc4)ccc2c3cccc2)([O]=C(C)C=C(O1)C)/C=C/c1ccccc1
Title of publication	Selective Synthesis and Photophysical Properties of Phosphorescent Heteroleptic Iridium(III) Complexes with Two Different Bidentate Groups and Two Different Monodentate Ligands
Authors of publication	Esteruelas, Miguel A.; Oñate, Enrique; Palacios, Adrián U.
Journal of publication	Organometallics
Year of publication	2017
a	18.3509 ± 0.0019 Å
b	10.8406 ± 0.0011 Å
c	16.2855 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3239.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0238
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0435
Weighted residual factors for all reflections included in the refinement	0.0446
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
195521 (current)	2017-04-19	cif/ Adding structures of 4087226, 4087227, 4087228, 4087229, 4087230, 4087231, 4087232 via cif-deposit CGI script.	4087230.cif