Information card for entry 4000016

Structure parameters

• Formula: C24 H16 Cs N4 S12 Se8 Zn
• Calculated formula: C22 H16 Cs0.25 N4 S12 Se8 Zn0.25
• SMILES: C1CSC2=C(S1)[Se]C(=C1[Se]C3=C([Se]1)SCCS3)[Se]2.C1CSC2=C(S1)[Se]C(=C1[Se]C3=C([Se]1)SCCS3)[Se]2.S=C=N[Zn](N=C=S)(N=C=S)N=C=S.[Cs+]
• Title of publication: Control of Electronic State by Dihedral Angle in θ-type Bis(ethylenedithio)tetraselenafulvalene Salts
• Authors of publication: Mori, Hatsumi; Sakurai, Naoki; Tanaka, Shoji; Moriyama, Hiroshi; Mori, Takehiko; Kobayashi, Hayao; Kobayashi, Akiko
• Journal of publication: Chemistry of Materials
• Year of publication: 2000
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2984 - 2987
• a: 9.818 ± 0.006 Å
• b: 44.13 ± 0.005 Å
• c: 4.906 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2125 ± 2 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 7
• Space group number: 23
• Hermann-Mauguin space group symbol: I 2 2 2
• Hall space group symbol: I 2 2
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.0437
• Goodness-of-fit parameter for significantly intense reflections: 1.792
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No