Information card for entry 7244375

Structure parameters

• Chemical name: ([4]heliceneSO3)2(TMTTF)2
• Formula: C28 H23 O3 S5
• Calculated formula: C28 H23 O3 S5
• SMILES: O=S(=O)([O-])c1c2ccc3c(c4c(cccc4)cc3)c2ccc1.S1C(=C(SC1=C1SC(=C(S1)C)C)C)C
• Title of publication: [4]Helicene based anions in electrocrystallization with tetrachalcogenafulvalene donors
• Authors of publication: zigon, nicolas; Avarvari, Narcis
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 12.5199 ± 0.0009 Å
• b: 21.0758 ± 0.0015 Å
• c: 19.3165 ± 0.001 Å
• α: 90°
• β: 102.089 ± 0.006°
• γ: 90°
• Cell volume: 4984 ± 0.6 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1446
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2419
• Weighted residual factors for all reflections included in the refinement: 0.2851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No