Information card for entry 7052635

Structure parameters

• Formula: C30 H20 O2 S6
• Calculated formula: C30 H20 O2 S6
• SMILES: S1C(SC2=C1SCCS2)=C1SC2=C(S1)COc1ccc3ccccc3c1c1c3ccccc3ccc1OC2
• Title of publication: A binaphthol-substituted tetrathiafulvalene with axial chirality and its enantiopure TCNQF4 charge-transfer salts
• Authors of publication: Saad, Ali; Jeannin, Olivier; Fourmigué, Marc
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 5
• Pages of publication: 1004
• a: 16.0832 ± 0.0006 Å
• b: 9.0468 ± 0.0003 Å
• c: 18.4128 ± 0.0006 Å
• α: 90°
• β: 99.842 ± 0.002°
• γ: 90°
• Cell volume: 2639.66 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No