Crystallography Open Database

Information card for entry 4111377

Preview

Coordinates	4111377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H58 Ce F
Calculated formula	C34 H58 Ce F
Title of publication	Hydrogen for Fluorine Exchange in C6F6 and C6F5H by Monomeric [1,3,4-(Me3C)3C5H2]2CeH: Experimental and Computational Studies
Authors of publication	Laurent Maron; Evan L. Werkema; Lionel Perrin; Odile Eisenstein; Richard A. Andersen
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	279 - 292
a	9.2297 ± 0.0005 Å
b	34.078 ± 0.002 Å
c	10.9325 ± 0.0006 Å
α	90°
β	109.864 ± 0.001°
γ	90°
Cell volume	3234 ± 0.3 Å³
Cell temperature	171.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.306
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.	4111377.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111377.cif
62975	2012-07-13	cif/ Adding structures of 4111377 via cif-deposit CGI script.	4111377.cif