Information card for entry 2242720

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 ų
• 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 Fobs: Yes