Crystallography Open Database

Information card for entry 7126812

Preview

Coordinates	7126812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H39 F6 Ir N O3 P3
Calculated formula	C22 H39 F6 Ir N O3 P3
SMILES	[Ir]12([P](Oc3[n]2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)C#[O].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Surprisingly big linker-dependence of activity and selectivity in CO<sub>2</sub> reduction by an iridium(i) pincer complex.
Authors of publication	Hu, Gongfang; Jiang, Jianbing Jimmy; Kelly, H. Ray; Matula, Adam J.; Wu, Yueshen; Romano, Neyen; Mercado, Brandon Q.; Wang, Hailiang; Batista, Victor S.; Crabtree, Robert H.; Brudvig, Gary W.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	64
Pages of publication	9126 - 9129
a	8.4834 ± 0.0002 Å
b	27.8076 ± 0.0007 Å
c	12.4613 ± 0.0002 Å
α	90°
β	91.593 ± 0.002°
γ	90°
Cell volume	2938.52 ± 0.11 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
255969 (current)	2020-09-06	cif/ Updating files of 7126811, 7126812 Original log message: Adding full bibliography for 7126811--7126812.cif.	7126812.cif
253681	2020-07-03	cif/ Adding structures of 7126811, 7126812 via cif-deposit CGI script.	7126812.cif