Crystallography Open Database

Information card for entry 4514626

Preview

Coordinates	4514626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H46 Cl2 F3 Ir O4 P2 S
Calculated formula	C27 H46 Cl2 F3 Ir O4 P2 S
SMILES	c12c3cccc1C[P](C(C)(C)C)(C(C)(C)C)[IrH]2(C#[O])(OS(=O)(=O)C(F)(F)F)[P](C3)(C(C)(C)C)C(C)(C)C.C(Cl)Cl
Title of publication	Acid-Assisted Hydrogenation of CO2 to Methanol in a Homogeneous Catalytic Cascade System
Authors of publication	Chu, Wan-Yi; Culakova, Zuzana; Wang, Bernie T.; Goldberg, Karen I.
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	10
Pages of publication	9317
a	16.5246 ± 0.0005 Å
b	12.6284 ± 0.0004 Å
c	17.54 ± 0.0005 Å
α	90°
β	116.553 ± 0.001°
γ	90°
Cell volume	3274.16 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0235
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0411
Weighted residual factors for all reflections included in the refinement	0.0422
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
219811 (current)	2019-10-28	cif/ Adding structures of 4514626 via cif-deposit CGI script.	4514626.cif