Crystallography Open Database

Information card for entry 4074562

Preview

Coordinates	4074562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H44 Ir2 N2 O4 S2
Calculated formula	C34 H44 Ir2 N2 O4 S2
SMILES	[Ir]123456([Ir]789%10(N1S(=O)(=O)c1ccc(cc1)C)(N2S(=O)(=O)c1ccc(cc1)C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
Title of publication	A Sulfonylimido-Bridged Coordinatively Unsaturated Diiridium Complex: Intramolecular C−H Bond Activation Promoted by a Weak Acid
Authors of publication	Ishiwata, Koji; Kuwata, Shigeki; Ikariya, Takao
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	25
Pages of publication	5847
a	14.195 ± 0.009 Å
b	14.417 ± 0.008 Å
c	17.929 ± 0.011 Å
α	90°
β	113.21 ± 0.008°
γ	90°
Cell volume	3372 ± 4 Å³
Cell temperature	193 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 significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.7107 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.	4074562.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074562.cif
48449	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074562, 4074563 via cif-deposit CGI script.	4074562.cif