Crystallography Open Database

Information card for entry 1567795

Preview

Coordinates	1567795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H51 Cl2 F3 Ir2 N2 O5 P2 S
Calculated formula	C32 H51 Cl2 F3 Ir2 N2 O5 P2 S
SMILES	C([Ir]12([Ir]3(C#[O])([n]4c(C[P]3(C(C)(C)C)C(C)(C)C)cccc4)[H]2)[n]2c(C[P]1(C(C)(C)C)C(C)(C)C)cccc2)#[O].C(F)(F)(F)S(=O)(=O)[O-].C(Cl)Cl
Title of publication	Pressurized formic acid dehydrogenation: an entropic spring replaces hydrogen compression cost
Authors of publication	Do, Van K.; Alfonso Vargas, Nicolas; Chavez, Anthony J.; Zhang, Long; Cherepakhin, Valeriy; Lu, Zhiyao; Currier, Robert P.; Dub, Pavel A.; Gordon, John C.; Williams, Travis J.
Journal of publication	Catalysis Science & Technology
Year of publication	2022
Journal volume	12
Journal issue	23
Pages of publication	7182 - 7189
a	14.7885 ± 0.0016 Å
b	17.1958 ± 0.0019 Å
c	15.9928 ± 0.0018 Å
α	90°
β	96.222 ± 0.002°
γ	90°
Cell volume	4043 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
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	0.0463
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0494
Weighted residual factors for all reflections included in the refinement	0.0538
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
280159 (current)	2023-01-06	cif/ Updating files of 1567795 Original log message: Adding full bibliography for 1567795.cif.	1567795.cif
278626	2022-10-19	cif/ Adding structures of 1567795 via cif-deposit CGI script.	1567795.cif