Crystallography Open Database

Information card for entry 4346080

Preview

Coordinates	4346080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H40 I Ir N4
Calculated formula	C39 H40 I Ir N4
SMILES	[Ir]123(I)([CH]4=[CH]3CC[CH]2=[CH]1CC4)=C1N(CCCC)c2cc3nc4c5c6c(ccc7c6c(c4nc3cc2N1CCCC)ccc7)ccc5
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	10.7342 ± 0.0003 Å
b	11.9737 ± 0.0005 Å
c	13.7298 ± 0.0006 Å
α	82.045 ± 0.004°
β	70.514 ± 0.003°
γ	79.321 ± 0.003°
Cell volume	1629.18 ± 0.11 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.0562
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
231608 (current)	2019-11-22	cif/ Adding structures of 4346080, 4346081 via cif-deposit CGI script.	4346080.cif