Crystallography Open Database

Information card for entry 4087998

Preview

Coordinates	4087998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78.5 H83.5 B Cl1.5 F24 Ir O3 P S
Calculated formula	C78.5 H83.5 B Cl1.5 F24 Ir O3 P S
Title of publication	Iridium-Catalyzed Asymmetric Hydrogenation with Simple Cyclohexane-Based P/S Ligands: In Situ HP-NMR and DFT Calculations for the Characterization of Reaction Intermediates
Authors of publication	Borràs, Carlota; Biosca, Maria; Pàmies, Oscar; Diéguez, Montserrat
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	21
Pages of publication	5321
a	19.6567 ± 0.0005 Å
b	13.3264 ± 0.0003 Å
c	29.9066 ± 0.0008 Å
α	90°
β	92.176 ± 0.001°
γ	90°
Cell volume	7828.5 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1035
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.1969
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237188 (current)	2019-11-24	cif/ Adding structures of 4087998 via cif-deposit CGI script.	4087998.cif