Crystallography Open Database

Information card for entry 4069411

Preview

Coordinates	4069411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H80 B Ce
Calculated formula	C55 H80 B Ce
Title of publication	Hydrogen for X-Group Exchange in CH3X (X = Cl, Br, I, OMe, and NMe2) by Monomeric [1,2,4-(Me3C)3C5H2]2CeH: Experimental and Computational Support for a Carbenoid Mechanism
Authors of publication	Werkema, Evan L.; Andersen, Richard A.; Yahia, Ahmed; Maron, Laurent; Eisenstein, Odile
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	11
Pages of publication	3173
a	10.6158 ± 0.0005 Å
b	22.808 ± 0.001 Å
c	20.588 ± 0.001 Å
α	90°
β	100.579 ± 0.001°
γ	90°
Cell volume	4900.1 ± 0.4 Å³
Cell temperature	148.2 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 all reflections	0.0429
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for all reflections	0.0356
Weighted residual factors for all reflections included in the refinement	0.0328
Goodness-of-fit parameter for all reflections included in the refinement	1.462
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.	4069411.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069411.cif
40285	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069411 via cif-deposit CGI script.	4069411.cif