Crystallography Open Database

Information card for entry 4334670

Preview

Coordinates	4334670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 N7 O12 Tb
Calculated formula	C19 H26 N7 O12 Tb
SMILES	c1cccc2C=[N]3CC[O]4CC[O]5CC[N]6=Cc7cccc[n]7[Tb]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	15.9678 ± 0.0004 Å
b	8.0138 ± 0.0002 Å
c	21.4325 ± 0.0005 Å
α	90°
β	109.75 ± 0.001°
γ	90°
Cell volume	2581.23 ± 0.11 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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
179449 (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 4/33/46.	4334670.cif
100540	2014-02-06	cif/ Adding structures of 4334670 via cif-deposit CGI script.	4334670.cif