Crystallography Open Database

Information card for entry 2242720

Preview

Coordinates	2242720.cif
Structure factors	2242720.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[bis(ethylenedithio)tetrathiafulvalenium] tetrathiocyanatocuprate(II) bis[bis(ethylenedithio)tetrathiafulvalene]
Formula	C44 H32 Cu N4 S36
Calculated formula	C44 H32 Cu N4 S36
SMILES	[Cu](N=C=S)(N=C=S)(N=C=S)N=C=S.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2
Title of publication	A new compound in the BEDT-TTF family [BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene] with a tetrathiocyanatocuprate(II) anion, (BEDT-TTF)~4~[Cu(NCS)~4~]
Authors of publication	Faulmann, Christophe; Cormary, Beno\?ît; Valade, Lydie; Jacob, Kane; de Caro, Dominique
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1755 - 1758
a	16.9036 ± 0.0017 Å
b	21.004 ± 0.002 Å
c	9.6205 ± 0.0009 Å
α	90°
β	103.071 ± 0.003°
γ	90°
Cell volume	3327.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.052
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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