Crystallography Open Database

Information card for entry 4074563

Preview

Coordinates	4074563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H45 F3 Ir2 N2 O7 S3
Calculated formula	C35 H45 F3 Ir2 N2 O7 S3
SMILES	[Ir]123456([Ir]789%10([NH]1S(=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.S(=O)(=O)([O-])C(F)(F)F
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	15.028 ± 0.003 Å
b	15.56 ± 0.003 Å
c	18.069 ± 0.003 Å
α	69.227 ± 0.005°
β	86.128 ± 0.007°
γ	83.76 ± 0.007°
Cell volume	3925.2 ± 1.3 Å³
Cell temperature	193.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.043
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4074563.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074563.cif
48449	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074562, 4074563 via cif-deposit CGI script.	4074563.cif