Crystallography Open Database

Information card for entry 4334879

Preview

Coordinates	4334879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H92 Ce Li N2 O7
Calculated formula	C68 H92 Ce Li N2 O7
SMILES	[Ce]1234([O](c5c(cc(cc5Cc5cc(cc(c5O1)C(C)(C)C)C)C)C(C)(C)C)[Li]([O]2c1c(cc(cc1Cc1cc(cc(c1O3)C(C)(C)C)C)C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1)[n]1ccccc1c1[n]4cccc1.O1CCCC1
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	17.9237 ± 0.0011 Å
b	19.409 ± 0.0012 Å
c	18.025 ± 0.0012 Å
α	90°
β	94.044 ± 0.003°
γ	90°
Cell volume	6254.9 ± 0.7 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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.	4334879.cif
100763	2014-02-07	cif/ Adding structures of 4334879 via cif-deposit CGI script.	4334879.cif