Information card for entry 7029374

Structure parameters

• Formula: C18 H14 Cl I2 O4 S8
• Calculated formula: C18 H14 Cl I2 O4 S8
• SMILES: IC1=CSC(S1)=C1SC2=C(S1)CCC2.IC1=CSC(S1)=C1SC2=C(S1)CCC2.Cl(=O)(=O)(=O)[O-]
• 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: 6.5088 ± 0.0001 Å
• b: 7.5585 ± 0.0001 Å
• c: 26.8252 ± 0.0003 Å
• α: 92.12 ± 0.001°
• β: 92.834 ± 0.001°
• γ: 106.558 ± 0.001°
• Cell volume: 1261.64 ± 0.03 ų
• Cell temperature: 99.8 ± 0.6 K
• Ambient diffraction temperature: 99.8 ± 0.6 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: 0.0311
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0234
• Weighted residual factors for all reflections included in the refinement: 0.0234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.522
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No