Crystallography Open Database

Information card for entry 4346813

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Coordinates	4346813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Cl2 Ir N6 O2
Calculated formula	C26 H21 Cl2 Ir N6 O2
SMILES	[Ir]12(Cl)(Cl)([N](=NC(=[N]1O)c1ccccc1)c1ccccc1)[N](=NC(=N2=O)c1ccccc1)c1ccccc1
Title of publication	Iridium(III) Mediated Reductive Transformation of Closed-Shell Azo-Oxime to Open-Shell Azo-Imine Radical Anion: Molecular and Electronic Structure, Electron Transfer, and Optoelectronic Properties.
Authors of publication	Pramanik, Shuvam; Roy, Sima; Ghorui, Tapas; Ganguly, Sanjib; Pramanik, Kausikisankar
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	4
Pages of publication	1461 - 1468
a	9.378 ± 0.0003 Å
b	29.2493 ± 0.0009 Å
c	10.2444 ± 0.0003 Å
α	90°
β	114.155 ± 0.002°
γ	90°
Cell volume	2564 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0366
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0545
Weighted residual factors for all reflections included in the refinement	0.0571
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
231996 (current)	2019-11-23	cif/ Adding structures of 4346813, 4346814, 4346815 via cif-deposit CGI script.	4346813.cif