Information card for entry 4027945

Structure parameters

• Formula: C32 H32 N2 O6 S2
• Calculated formula: C32 H32 N2 O6 S2
• SMILES: CS(=O)(=O)[O-].c12c3c(c(C)c(c4c3c3[n+](CC4)ccc4c3cccc4)C)CC[n+]1ccc1c2cccc1.CS(=O)(=O)[O-]
• Title of publication: Search for Conglomerate in Set of [7]Helquat Salts: Multigram Resolution of Helicene-Viologen Hybrid by Preferential Crystallization
• Authors of publication: Jan Vávra; Lukáš Severa; Ivana Císařová; Blanka Klepetářová; David Šaman; Dušan Koval; Václav Kašička; Filip Teplý
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1329 - 1342
• a: 12.228 ± 0.0005 Å
• b: 11.2609 ± 0.0006 Å
• c: 20.2299 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2785.6 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1537
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No