Crystallography Open Database

Information card for entry 7234306

Preview

Structure parameters

Formula	C8 H28 Cl3 Dy O22
Calculated formula	C8 H28 Cl3 Dy O22
SMILES	[Dy]123([O]4CC[O]3CC[O]2CC[O]1CC4)([OH2])([OH2])([OH2])([OH2])[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O
Title of publication	Placing a crown on DyIII - a dual property LnIII crown ether complex displaying optical properties and SMM behaviour
Authors of publication	Emma L. Gavey; Majeda Al Hareri; Jeffery Regier; Luis D. Carlos; Rute A. S. Ferreira; Fereidoon S. Razavi; Jeremy M. Rawson; Melanie Pilkington
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	7738 - 7747
a	13.1195 ± 0.0007 Å
b	10.2129 ± 0.0006 Å
c	17.5681 ± 0.001 Å
α	90°
β	93.941 ± 0.002°
γ	90°
Cell volume	2348.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0213
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.0514
Weighted residual factors for all reflections included in the refinement	0.0516
Goodness-of-fit parameter for all reflections included in the refinement	1.334
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7234306.cif
219022	2019-10-02	cif/ Adding structures of 7234306, 7234307 via cif-deposit CGI script.	7234306.cif