Information card for entry 7210187

Structure parameters

• Formula: C22 H20 Br I4 S12
• Calculated formula: C22 H20 Br I4 S12
• SMILES: C1(SC(=C(I)S1)I)=C1SC2=C(S[C@@H](C[C@H](S2)C)C)S1.[Br-].C1(SC(=C(I)S1)I)=C1SC2=C(S[C@@H](C[C@H](S2)C)C)S1
• Title of publication: Toward chiral conductors: combining halogen bonding ability and chirality within a single tetrathiafulvalene molecule
• Authors of publication: Lieffrig, Julien; Pennec, Ronan Le; Jeannin, Olivier; Auban-Senzier, Pascale; Fourmigué, Marc
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 4408
• a: 9.6691 ± 0.0004 Å
• b: 26.5929 ± 0.0006 Å
• c: 14.676 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3773.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 21
• Hermann-Mauguin space group symbol: C 2 2 2
• Hall space group symbol: C 2 2
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No