Crystallography Open Database

Information card for entry 4106364

Preview

Coordinates	4106364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H25 Ir O9 S
Calculated formula	C10 H25 Ir O9 S
SMILES	[Ir]1234([OH2])([OH2])([OH2])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.S(=O)(=O)([O-])[O-].O.O
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	17.8157 ± 0.0013 Å
b	8.8933 ± 0.0007 Å
c	20.7581 ± 0.0016 Å
α	90°
β	91.952 ± 0.006°
γ	90°
Cell volume	3287 ± 0.4 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for significantly intense reflections	0.055
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106364.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106364.cif
53164	2012-04-18	cif/ Adding structures of 4106364 via cif-deposit CGI script.	4106364.cif