Crystallography Open Database

Information card for entry 4513895

Preview

Coordinates	4513895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 Cl2 Ir N3
Calculated formula	C20 H24 Cl2 Ir N3
SMILES	c1cccc2[n]1[Ir]1345([c]6([c]1([c]3([c]4([c]56C)C)C)C)C)([n]1c(cccc1)N2)Cl.[Cl-]
Title of publication	An Alternative Reaction Pathway for Iridium-Catalyzed Water Oxidation Driven by Cerium Ammonium Nitrate (CAN)
Authors of publication	Bucci, Alberto; Menendez Rodriguez, Gabriel; Bellachioma, Gianfranco; Zuccaccia, Cristiano; Poater, Albert; Cavallo, Luigi; Macchioni, Alceo
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	7
Pages of publication	4559
a	9.263 ± 0.004 Å
b	13.429 ± 0.005 Å
c	17.935 ± 0.007 Å
α	90 ± 0°
β	90 ± 0°
γ	90 ± 0°
Cell volume	2231 ± 1.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1644
Weighted residual factors for all reflections included in the refinement	0.1707
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
184924 (current)	2016-08-05	cif/ Updating files of 4513895 Original log message: Adding full bibliography for 4513895.cif.	4513895.cif
183483	2016-06-16	cif/ Adding structures of 4513895 via cif-deposit CGI script.	4513895.cif