Information card for entry 7210185

Structure parameters

• Formula: C11 H10 I2 S6
• Calculated formula: C11 H10 I2 S6
• SMILES: IC1=C(I)S/C(=C\2SC3=C(S2)S[C@@H](C[C@H](S3)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: 6.5711 ± 0.0002 Å
• b: 7.2502 ± 0.0002 Å
• c: 19.0229 ± 0.0005 Å
• α: 90°
• β: 99.665 ± 0.001°
• γ: 90°
• Cell volume: 893.42 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No