Information card for entry 7212497

Structure parameters

• Common name: Pyr-TTF
• Formula: C11 H7 N S4
• Calculated formula: C11 H7 N S4
• SMILES: C1(=CSC(=C2SC=CS2)S1)c1ccccn1
• Title of publication: Bis(tetrathiafulvalenes) with aromatic bridges: electron delocalization in the oxidized species through EPR and theoretical studies.
• Authors of publication: Riobé, François; Avarvari, Narcis; Grosshans, Philippe; Sidorenkova, Helena; Berclaz, Théo; Geoffroy, Michel
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 33
• Pages of publication: 9650 - 9660
• a: 11.767 ± 0.001 Å
• b: 8.302 ± 0.001 Å
• c: 12.991 ± 0.001 Å
• α: 90°
• β: 111.53 ± 0.01°
• γ: 90°
• Cell volume: 1180.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No