Crystallography Open Database

Information card for entry 7705808

Preview

Coordinates	7705808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Er N9 S3
Calculated formula	C21 H18 Er N9 S3
SMILES	[Er]12345([n]6c7cccc6C=[N]1CC[N]2=Cc1[n]3c(ccc1)C=[N]4CC[N]5=C7)(N=C=S)(N=C=S)N=C=S
Title of publication	Control of magnetic anisotropy by macrocyclic ligand distortion in a family of Dy<sup>III</sup> and Er<sup>III</sup> single molecule magnets.
Authors of publication	Gil, Yolimar; Fuentealba, Pablo; Vega, Andrés; Spodine, Evgenia; Aravena, Daniel
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	48
Pages of publication	17709 - 17718
a	8.0032 ± 0.0011 Å
b	12.8417 ± 0.0017 Å
c	12.8568 ± 0.0017 Å
α	99.871 ± 0.001°
β	104.272 ± 0.001°
γ	98.376 ± 0.001°
Cell volume	1236.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.026
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
260755 (current)	2021-01-07	cif/ Updating files of 7705804, 7705805, 7705806, 7705807, 7705808, 7705809 Original log message: Adding full bibliography for 7705804--7705809.cif.	7705808.cif
259405	2020-12-01	cif/ Adding structures of 7705804, 7705805, 7705806, 7705807, 7705808, 7705809 via cif-deposit CGI script.	7705808.cif