Crystallography Open Database

Information card for entry 4120613

4120612 << 4120613 >> 4120614

Preview

Coordinates	4120613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H72 Ir2 O P4
Calculated formula	C50 H72 Ir2 O P4
SMILES	C12=[Ir](O[Ir]34=C(c5c(cccc5)[P]3(C(C)C)C(C)C)c3c(cccc3)[P]4(C(C)C)C(C)C)([P](c3c1cccc3)(C(C)C)C(C)C)[P](c1c2cccc1)(C(C)C)C(C)C
Title of publication	Reversible Interconversion Between a Monomeric Iridium Hydroxo and a Dinuclear Iridium μ-Oxo Complex.
Authors of publication	Burford, Richard J.; Piers, Warren E.; Ess, Daniel H.; Parvez, Masood
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	8
Pages of publication	3256
a	17.4249 ± 0.0004 Å
b	17.4249 ± 0.0004 Å
c	16.3359 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4960 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0539
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
178983 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06.	4120613.cif
106625	2014-03-15	cif/ Adding structures of 4120613 via cif-deposit CGI script.	4120613.cif