Crystallography Open Database

Information card for entry 4069410

Preview

Coordinates	4069410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H63 Ce O
Calculated formula	C36 H63 Ce O
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	10.4888 ± 0.0005 Å
b	10.992 ± 0.0005 Å
c	15.9639 ± 0.0007 Å
α	99.137 ± 0.001°
β	104.458 ± 0.001°
γ	95.703 ± 0.001°
Cell volume	1740.92 ± 0.14 Å³
Cell temperature	153.2 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	0.0389
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for all reflections	0.0421
Weighted residual factors for all reflections included in the refinement	0.041
Goodness-of-fit parameter for all reflections included in the refinement	1.7
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.	4069410.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069410.cif
40284	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069410 via cif-deposit CGI script.	4069410.cif