Information card for entry 7029371

Structure parameters

• Common name: tTTF-I,ClO4,CH2Cl2
• Chemical name: trimethyleneiodotetrathiafulvalenium perchlorate, dichloromethane solvate
• Formula: C10 H9 Cl3 I O4 S4
• Calculated formula: C10 H9 Cl3 I O4 S4
• SMILES: IC1=CSC(S1)=C1SC2=C(S1)CCC2.Cl(=O)(=O)(=O)[O-].ClCCl
• 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: 8.4339 ± 0.0001 Å
• b: 8.4826 ± 0.0001 Å
• c: 12.9439 ± 0.0001 Å
• α: 83.075 ± 0.004°
• β: 77.921 ± 0.005°
• γ: 73.856 ± 0.004°
• Cell volume: 867.89 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1009
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No