Crystallography Open Database

Information card for entry 4087914

Preview

Coordinates	4087914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H35 Cl7 Ir N2 Sb
Calculated formula	C31 H35 Cl7 Ir N2 Sb
SMILES	N1(c2cc(c(C)cc2N(c2ccccc2)[Ir]23451([c]1([c]3([c]4([c]2(C)[c]51C)C)C)C)Cl)C)c1ccccc1.[Sb](Cl)(Cl)(Cl)[Cl-].ClCCl
Title of publication	Redox Activity and Bond Activation in Iridium‒Diamidobenzene Complexes: A Combined Structural, (Spectro)electrochemical, and DFT Investigation
Authors of publication	van der Meer, Margarethe; Manck, Sinja; Sobottka, Sebastian; Plebst, Sebastian; Sarkar, Biprajit
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	22
Pages of publication	5393
a	10.991 ± 0.005 Å
b	12.773 ± 0.004 Å
c	13.783 ± 0.004 Å
α	87.63 ± 0.02°
β	68.02 ± 0.02°
γ	81.723 ± 0.017°
Cell volume	1775.5 ± 1.1 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0509
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
237117 (current)	2019-11-24	cif/ Adding structures of 4087913, 4087914 via cif-deposit CGI script.	4087914.cif