Crystallography Open Database

Information card for entry 7131782

Preview

Coordinates	7131782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 F3 Ir N3 O5 S
Calculated formula	C21 H21 F3 Ir N3 O5 S
SMILES	C12=[IrH2](C#[O])(C#[O])[n]3c(CN1C=CN2c1c(cc(cc1C)C)C)cccc3.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	An ambient pressure, direct hydrogenation of ketones.
Authors of publication	Zhang, Long; Lu, Zhiyao; Rander, Andrew R.; Williams, Travis J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	52
Pages of publication	8107 - 8110
a	7.824 ± 0.002 Å
b	10.972 ± 0.003 Å
c	14.212 ± 0.004 Å
α	95.459 ± 0.005°
β	94.385 ± 0.005°
γ	98.09 ± 0.005°
Cell volume	1197.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
284556 (current)	2023-06-29	cif/ Adding structures of 7131782, 7131783 via cif-deposit CGI script.	7131782.cif