Crystallography Open Database

Information card for entry 4514281

Preview

Coordinates	4514281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H25 Ir N2 O6 S
Calculated formula	C17 H25 Ir N2 O6 S
SMILES	[Ir]12345([OH2])([n]6ccccc6C(=O)N1C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.S(=O)(=O)([O-])O
Title of publication	CO2 Hydrogenation Catalysts with Deprotonated Picolinamide Ligands
Authors of publication	Kanega, Ryoichi; Onishi, Naoya; Szalda, David J.; Ertem, Mehmed Z.; Muckerman, James T.; Fujita, Etsuko; Himeda, Yuichiro
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	10
Pages of publication	6426
a	9.919 ± 0.006 Å
b	10.244 ± 0.005 Å
c	10.412 ± 0.006 Å
α	65.248 ± 0.012°
β	89.25 ± 0.02°
γ	80.89 ± 0.02°
Cell volume	947 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
202578 (current)	2017-11-04	cif/ Adding structures of 4514281 via cif-deposit CGI script.	4514281.cif