Crystallography Open Database

Information card for entry 4088092

Preview

Coordinates	4088092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H30 Cl2 F10 Ir N8 P
Calculated formula	C45 H30 Cl2 F10 Ir N8 P
SMILES	[Ir]123([n]4ccc(/N=N/c5ccccc5)cc4c4[n]1ccc(/N=N/c1ccccc1)c4)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.[P](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Azobenzene-Appended Bis-Cyclometalated Iridium(III) Bipyridyl Complexes
Authors of publication	Telleria, Ainara; Pérez-Miqueo, Jorge; Altube, Ainhoa; García-Lecina, Eva; de Cózar, Abel; Freixa, Zoraida
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	23
Pages of publication	5513
a	22.4848 ± 0.0006 Å
b	9.4724 ± 0.0002 Å
c	20.0655 ± 0.0007 Å
α	90°
β	94.08 ± 0.003°
γ	90°
Cell volume	4262.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation probe	x-ray
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
237257 (current)	2019-11-24	cif/ Adding structures of 4088092 via cif-deposit CGI script.	4088092.cif