Crystallography Open Database

Information card for entry 4348932

Preview

Coordinates	4348932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 N2 O5 S6
Calculated formula	C20 H16 N2 O5 S6
SMILES	S(C1=C(SC(S1)=C1SC2=C(S1)OCCO2)SCc1n(=O)cccc1)Cc1n(=O)cccc1.O
Title of publication	Magnetic and photo-physical investigations into DyIII and YbIII complexes involving tetrathiafulvalene ligand
Authors of publication	Soussi, K.; Jung, J.; Pointillart, F.; Le Guennic, B.; Lefeuvre, B.; Golhen, S.; Cador, O.; Guyot, Y.; Maury, O.; Ouahab, L.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	12
Pages of publication	1105
a	13.2244 ± 0.0003 Å
b	12.1843 ± 0.0004 Å
c	15.3079 ± 0.0004 Å
α	90°
β	107.908 ± 0.002°
γ	90°
Cell volume	2347.06 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
233496 (current)	2019-11-23	cif/ Adding structures of 4348929, 4348930, 4348931, 4348932 via cif-deposit CGI script.	4348932.cif