Crystallography Open Database

Information card for entry 4334883

Preview

Coordinates	4334883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H76 Ce I Li O6
Calculated formula	C54 H76 Ce I Li O6
SMILES	[Ce]123([I][Li]4([O]2c2c(cc(cc2Cc2cc(cc(c2[O]34)C(C)(C)C)C)C)C(C)(C)C)[O]2CCCC2)(Oc2c(cc(cc2Cc2cc(cc(c2O1)C(C)(C)C)C)C)C(C)(C)C)[O]1CCCC1
Title of publication	Synthesis, Electrochemistry, and Reactivity of Cerium(III/IV) Methylene-Bis-Phenolate Complexes
Authors of publication	Brian D. Mahoney; Nicholas A. Piro; Patrick J. Carroll; Eric J. Schelter
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5970 - 5977
a	12.863 ± 0.0013 Å
b	13.3025 ± 0.0014 Å
c	18.87 ± 0.002 Å
α	96.4 ± 0.006°
β	102.679 ± 0.006°
γ	111.462 ± 0.006°
Cell volume	2865.5 ± 0.5 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
179451 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/48.	4334883.cif
100767	2014-02-07	cif/ Adding structures of 4334883 via cif-deposit CGI script.	4334883.cif