Crystallography Open Database

Information card for entry 4087913

Preview

Coordinates	4087913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H35 Cl2 Ir N2
Calculated formula	C31 H35 Cl2 Ir N2
SMILES	[Ir]12345(N(c6c(N1c1ccccc1)cc(c(c6)C)C)c1ccccc1)[c]1([c]2([c]3([c]4(C)[c]51C)C)C)C.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	14.805 ± 0.003 Å
b	10.047 ± 0.002 Å
c	19.517 ± 0.004 Å
α	90°
β	105.926 ± 0.007°
γ	90°
Cell volume	2791.6 ± 1 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
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	0.0416
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	4087913.cif