Crystallography Open Database

Information card for entry 4346081

Preview

Coordinates	4346081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 I Ir N4 O
Calculated formula	C36 H42 I Ir N4 O
SMILES	[Ir]123(I)(=C4N(c5c(N4CCCC)cc4nc6c(nc4c5)c4c5c(cccc65)ccc4)CCCC)[CH]4CC[CH]1=[CH]3CC[CH]2=4.OC
Title of publication	Postmodification of the electronic properties by addition of π-stacking additives in N-heterocyclic carbene complexes with extended polyaromatic systems.
Authors of publication	Valdés, Hugo; Poyatos, Macarena; Peris, Eduardo
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	7
Pages of publication	3654 - 3659
a	14.6533 ± 0.0005 Å
b	11.2029 ± 0.0004 Å
c	19.8539 ± 0.0007 Å
α	90°
β	92.917 ± 0.003°
γ	90°
Cell volume	3255 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
231608 (current)	2019-11-22	cif/ Adding structures of 4346080, 4346081 via cif-deposit CGI script.	4346081.cif