Crystallography Open Database

Information card for entry 4081605

Preview

Coordinates	4081605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H46 Cl4 Ir2 N4
Calculated formula	C31 H46 Cl4 Ir2 N4
SMILES	Cl[Ir]1234(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)=C1N(C)C=CN1CCCN1C=CN(C)C1=[Ir]1234(Cl)(Cl)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
Title of publication	Probing the Viability of Oxo-Coupling Pathways in Iridium-Catalyzed Oxygen Evolution
Authors of publication	Graeupner, Jonathan; Hintermair, Ulrich; Huang, Daria L.; Thomsen, Julianne M.; Takase, Mike; Campos, Jesús; Hashmi, Sara M.; Elimelech, Menachem; Brudvig, Gary W.; Crabtree, Robert H.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	19
Pages of publication	5384
a	13.737 ± 0.001 Å
b	27.7855 ± 0.0006 Å
c	8.8023 ± 0.0002 Å
α	90°
β	91.452 ± 0.006°
γ	90°
Cell volume	3358.7 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
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	0.0537
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178705 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/16.	4081605.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081605.cif
89768	2013-11-10	cif/ Adding structures of 4081604, 4081605 via cif-deposit CGI script.	4081605.cif