Crystallography Open Database

Information card for entry 4081178

Preview

Coordinates	4081178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 N O5 S2
Calculated formula	C10 H16 N O5 S2
Title of publication	Hydrogenation and Redox Isomerization of Allylic Alcohols Catalyzed by a New Water-Soluble Pd‒tetrahydrosalen Complex
Authors of publication	Voronova, Krisztina; Purgel, Mihály; Udvardy, Antal; Bényei, Attila C.; Kathó, Ágnes; Joó, Ferenc
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4391
a	14.582 ± 0.001 Å
b	6.574 ± 0.001 Å
c	16.592 ± 0.002 Å
α	90°
β	124.073 ± 0.006°
γ	90°
Cell volume	1317.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.2265
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.2258
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178700 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11.	4081178.cif
88022	2013-08-27	cif/ Adding structures of 4081178 via cif-deposit CGI script.	4081178.cif