Information card for entry 7118120

Structure parameters

• Formula: C46 H62 Cl12 N2 S2 Sb2
• Calculated formula: C45.5 H11.5 Cl12 N2 S2 Sb2
• SMILES: [Sb](Cl)(Cl)(Cl)(Cl)([Cl-])Cl.[Sb](Cl)(Cl)(Cl)(Cl)(Cl)[Cl-].S1c2cc(ccc2N(c2cc(cc3[s+]c4c(nc23)ccc(c4)C(C)(C)C)C(C)(C)C)c2ccc(cc12)C(C)(C)C)C(C)(C)C.CCCCCC
• Title of publication: A double hetero[4]helicene composed of two phenothiazines: synthesis, structural properties, and cationic states
• Authors of publication: Daisuke Sakamaki; Daisuke Kumano; Eiji Yashim; Shu Seki
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 17237
• a: 16.337 ± 0.0012 Å
• b: 20.1317 ± 0.0013 Å
• c: 20.3767 ± 0.0014 Å
• α: 103.182 ± 0.0019°
• β: 91.496 ± 0.002°
• γ: 112.226 ± 0.0018°
• Cell volume: 5993.2 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3148
• Residual factor for significantly intense reflections: 0.1484
• Weighted residual factors for significantly intense reflections: 0.3031
• Weighted residual factors for all reflections included in the refinement: 0.3957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No