Crystallography Open Database

Information card for entry 4109131

Preview

Coordinates	4109131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H63 Ce O0.5
Calculated formula	C38 H63 Ce O0.5
Title of publication	Reactions of Monomeric [1,2,4-(Me3C)3C5H2]2CeH and CO with or without H2: An Experimental and Computational Study
Authors of publication	Evan L. Werkema; Laurent Maron; Odile Eisenstein; Richard A. Andersen
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2529 - 2541
a	18.566 ± 0.003 Å
b	10.4527 ± 0.0015 Å
c	19.192 ± 0.003 Å
α	90°
β	108.009 ± 0.002°
γ	90°
Cell volume	3542 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1207
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.1597
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109131.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109131.cif
57885	2012-05-23	cif/ Adding structures of 4109131 via cif-deposit CGI script.	4109131.cif