Crystallography Open Database

Information card for entry 4119613

4119612 << 4119613 >> 4119614

Preview

Coordinates	4119613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H104 F6 O6 P6 Pd2 S2
Calculated formula	C47 H104 F6 O6 P6 Pd2 S2
Title of publication	Isomerization of Terminal Epoxides by a [Pd-H] Catalyst: A Combined Experimental and Theoretical Mechanistic Study
Authors of publication	Devendra J. Vyas; Evgeny Larionov; Céline Besnard; Laure Guénée; Clément Mazet
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	6177 - 6183
a	14.9673 ± 0.0005 Å
b	28.4151 ± 0.0008 Å
c	15.1131 ± 0.0005 Å
α	90°
β	94.181 ± 0.003°
γ	90°
Cell volume	6410.5 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180.15 K
Number of distinct elements	7
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	0.0926
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1845
Weighted residual factors for all reflections included in the refinement	0.206
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178967 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/96.	4119613.cif
103788	2014-03-07	cif/ Adding structures of 4119613 via cif-deposit CGI script.	4119613.cif