Crystallography Open Database

Information card for entry 4334878

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Structure parameters

Formula	C68 H92 La Li N2 O7
Calculated formula	C68 H92 La Li N2 O7
SMILES	[La]1234([O](c5c(cc(cc5Cc5cc(cc(c5O1)C(C)(C)C)C)C)C(C)(C)C)[Li]([O]2c1c(cc(cc1C(C)(C)C)C)Cc1cc(cc(c1O3)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	17.977 ± 0.0012 Å
b	19.4552 ± 0.0013 Å
c	18.0408 ± 0.0012 Å
α	90°
β	93.931 ± 0.003°
γ	90°
Cell volume	6294.9 ± 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	0.0534
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334878.cif
179451	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.	4334878.cif
100762	2014-02-07	cif/ Adding structures of 4334878 via cif-deposit CGI script.	4334878.cif