Crystallography Open Database

Information card for entry 4106365

Preview

Coordinates	4106365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 Cl Ir N O3
Calculated formula	C20 H29 Cl Ir N O3
SMILES	[Ir]12345(Cl)(OC(c6[n]1cccc6)(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.OC(=O)C
Title of publication	Distinguishing Homogeneous from Heterogeneous Catalysis in Electrode-Driven Water Oxidation with Molecular Iridium Complexes
Authors of publication	Nathan D. Schley; James D. Blakemore; Navaneetha K. Subbaiyan; Christopher D. Incarvito; Francis D'Souza; Robert H. Crabtree; Gary W. Brudvig
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	10473 - 10481
a	11.059 ± 0.0003 Å
b	12.0323 ± 0.0003 Å
c	15.5916 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2074.7 ± 0.09 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for all reflections included in the refinement	0.05
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106365.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106365.cif
53165	2012-04-18	cif/ Adding structures of 4106365 via cif-deposit CGI script.	4106365.cif