Crystallography Open Database

Information card for entry 4109132

Preview

Coordinates	4109132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H118 Ce2 O2
Calculated formula	C70 H118 Ce2 O2
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	10.5543 ± 0.0006 Å
b	10.658 ± 0.0006 Å
c	15.7061 ± 0.0009 Å
α	73.949 ± 0.001°
β	81.19 ± 0.001°
γ	83.217 ± 0.001°
Cell volume	1672.49 ± 0.16 Å³
Cell temperature	166.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for all reflections	0.0499
Weighted residual factors for all reflections included in the refinement	0.0481
Goodness-of-fit parameter for all reflections included in the refinement	1.584
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109132.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109132.cif
57886	2012-05-23	cif/ Adding structures of 4109132 via cif-deposit CGI script.	4109132.cif