Information card for entry 7205563

Structure parameters

• Formula: C20 H11 I4 O4 S12
• Calculated formula: C20 H11 I4 O4 S12
• SMILES: IC1=C(I)SC(S1)=C1SC2=C(S1)SCCS2.IC1=C(I)SC(S1)=C1SC2=C(S1)SCCS2.C(=C\C(=O)O)/C(=O)[O-]
• Title of publication: Dual [proton]/[hole] mixed valence in a molecular metal: balancing chemical activity in the solid state by tapping into a molecular hole reservoir
• Authors of publication: Lakhdar, Youssef; Mézière, Cécile; Zorina, Leokadiya; Giffard, Michel; Batail, Patrick; Canadell, Enric; Auban-Senzier, Pascale; Pasquier, Claude; Jérome, Denis; Náfrádi, Bálint; Fórró, László
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 1516
• a: 8.1576 ± 0.0004 Å
• b: 13.1699 ± 0.0013 Å
• c: 15.4841 ± 0.0009 Å
• α: 78.71 ± 0.007°
• β: 80.782 ± 0.005°
• γ: 88.271 ± 0.006°
• Cell volume: 1610.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No