Information card for entry 7007164

Structure parameters

• Formula: C22 H8 Ni O6 S12
• Calculated formula: C22 H8 Ni O6 S12
• SMILES: C12=C(C(=O)C(=O)C1=O)S[Ni]1(S2)SC2=C(C(=O)C(=O)C2=O)S1.C1=CSC(S1)=C1SC=CS1.C1=CSC(S1)=C1SC=CS1
• Title of publication: Synthesis, crystal structure and properties of the semiconducting salts (TTF)2[Ni(dtcr)2] and (ET)2[Ni(dtcr)2] based on [Ni(dtcr)2] dianions (dtcr = dithiocroconate).
• Authors of publication: Deplano, Paola; Faulmann, Christophe; Mercuri, Maria Laura; Pilia, Luca; Salidu, Marco; Serpe, Angela
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 20
• Pages of publication: 2456 - 2462
• a: 8.634 ± 0.0008 Å
• b: 21.586 ± 0.002 Å
• c: 7.596 ± 0.0008 Å
• α: 90°
• β: 95.625 ± 0.011°
• γ: 90°
• Cell volume: 1408.9 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0954
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No