Crystallography Open Database

Information card for entry 4513873

Preview

Coordinates	4513873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 Ir N2 O6 S
Calculated formula	C15 H19 Ir N2 O6 S
SMILES	[Ir]12345(OS(=O)(=O)c6[n]1cccc6)(ON(=O)=O)[c]1([c]2(C)[c]4([c]5([c]31C)C)C)C
Title of publication	Reaction Progress Kinetic Analysis as a Tool To Reveal Ligand Effects in Ce(IV)-Driven IrCp*-Catalyzed Water Oxidation
Authors of publication	Koelewijn, Jacobus M.; Lutz, Martin; Dzik, Wojciech I.; Detz, Remko J.; Reek, Joost N. H.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	6
Pages of publication	3418
a	8.7413 ± 0.0003 Å
b	14.2966 ± 0.0006 Å
c	15.2329 ± 0.0006 Å
α	90°
β	98.084 ± 0.002°
γ	90°
Cell volume	1884.75 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0277
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0447
Weighted residual factors for all reflections included in the refinement	0.0472
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
183554 (current)	2016-06-17	cif/ Updating files of 4513873 Original log message: Adding full bibliography for 4513873.cif.	4513873.cif
182385	2016-04-29	cif/ Adding structures of 4513873 via cif-deposit CGI script.	4513873.cif