Information card for entry 7029373

Structure parameters

• Formula: C18 H14 Cl I2 O4 S8
• Calculated formula: C18 H14 Cl I2 O4 S8
• SMILES: Cl(=O)(=O)(=O)[O-].IC1=CSC(S1)=C1SC2=C(S1)CCC2.IC1=CSC(S1)=C1SC2=C(S1)CCC2
• Title of publication: Inter-layer charge disproportionation in the dual-layer organic metal (tTTF-I)2ClO4 with unsymmetrical IO halogen bond interactions.
• Authors of publication: Shin, Kyoung-Soon; Jeannin, Olivier; Brezgunova, Mariya; Dahaoui, Slimane; Aubert, Emmanuel; Espinosa, Enrique; Auban-Senzier, Pascale; Swietlik, Roman; Frąckowiak, Arkadiusz; Fourmigué, Marc
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 14
• Pages of publication: 5280 - 5291
• a: 6.5065 ± 0.0005 Å
• b: 7.5823 ± 0.0005 Å
• c: 26.906 ± 0.002 Å
• α: 92.706 ± 0.003°
• β: 92.573 ± 0.003°
• γ: 106.606 ± 0.003°
• Cell volume: 1268.24 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No