Crystallography Open Database

Information card for entry 4334672

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Structure parameters

Formula	C19 H26 Er N7 O12
Calculated formula	C19 H26 Er N7 O12
SMILES	c1cccc2C=[N]3CC[O]4CC[O]5CC[N]6=Cc7cccc[n]7[Er]783456([n]12)(ON(=[O]7)=O)ON(=[O]8)=O.CO.N(=O)(=O)[O-]
Title of publication	Subcomponent Self-Assembly of Rare-Earth Single-Molecule Magnets
Authors of publication	Victoria E. Campbell; Régis Guillot; Eric Riviere; Pierre-Thomas Brun; Wolfgang Wernsdorfer; Talal Mallah
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5194 - 5200
a	7.9429 ± 0.0005 Å
b	11.9438 ± 0.0006 Å
c	13.857 ± 0.0008 Å
α	91.998 ± 0.001°
β	95.893 ± 0.002°
γ	94.797 ± 0.001°
Cell volume	1301.81 ± 0.13 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
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.	4334672.cif
179449	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 4/33/46.	4334672.cif
100542	2014-02-06	cif/ Adding structures of 4334672 via cif-deposit CGI script.	4334672.cif