Crystallography Open Database

Information card for entry 4514207

Preview

Coordinates	4514207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 F6 Ir N3 O8 S2
Calculated formula	C21 H26 F6 Ir N3 O8 S2
SMILES	[Ir]12345([OH2])([n]6c(O)cccc6N6C=5N(C=C6)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Dehydrogenative Oxidation of Alcohols in Aqueous Media Catalyzed by a Water-Soluble Dicationic Iridium Complex Bearing a Functional N-Heterocyclic Carbene Ligand without Using Base
Authors of publication	Fujita, Ken-ichi; Tamura, Ryuichi; Tanaka, Yuhi; Yoshida, Masato; Onoda, Mitsuki; Yamaguchi, Ryohei
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	10
Pages of publication	7226
a	15.8414 ± 0.0002 Å
b	14.5592 ± 0.0002 Å
c	24.0253 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5541.15 ± 0.14 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for all reflections included in the refinement	0.0528
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
202646 (current)	2017-11-07	cif/ Updating files of 4514207, 4514208 Original log message: Adding full bibliography for 4514207--4514208.cif.	4514207.cif
201307	2017-09-27	cif/ Adding structures of 4514207 via cif-deposit CGI script.	4514207.cif