Crystallography Open Database

Information card for entry 1520736

1520735 << 1520736 >> 1520737

Preview

Coordinates	1520736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N2 O S
Calculated formula	C16 H16 N2 O S
Title of publication	Half-sandwich Ru(η6-C6H6) complexes with chiral aroylthioureas for enhanced asymmetric transfer hydrogenation of ketones ‒ experimental and theoretical studies
Authors of publication	Mary Sheeba, Mani; Preethi, Sankaranarayanan; Nijamudheen, A.; Muthu Tamizh, Manoharan; Datta, Ayan; Farrugia, Louis J.; Karvembu, Ramasamy
Journal of publication	Catal. Sci. Technol.
Year of publication	2015
Journal volume	5
Journal issue	10
Pages of publication	4790
a	7.2412 ± 0.0003 Å
b	10.1066 ± 0.0004 Å
c	19.681 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1440.33 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0238
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0634
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
170918 (current)	2015-12-09	cif/ Updating files of 1520736, 1520737, 1520738, 1520739, 1520740 Original log message: Adding full bibliography for 1520736--1520740.cif.	1520736.cif
139980	2015-07-04	cif/ Adding structures of 1520736, 1520737, 1520738, 1520739, 1520740 via cif-deposit CGI script.	1520736.cif