Information card for entry 7113529

Structure parameters

• Formula: C38 H36 N2 O14 S2
• Calculated formula: C38 H32 N2 O14 S2
• SMILES: S(=O)(=O)([O-])c1cccc2C(=O)c3c(S(=O)(=O)[O-])cccc3C(=O)c12.Oc1ccc(O)cc1.Oc1ccc(O)cc1.O.O.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C
• Title of publication: Unique crystal structures of donor‒acceptor complexes: crossed arrangement of two charge-transfer columns
• Authors of publication: Kidowaki, Masatoshi; Tamaoki, Nobuyuki
• Journal of publication: Chemical Communications
• Year of publication: 2003
• Journal issue: 2
• Pages of publication: 290
• a: 7.83 ± 0.002 Å
• b: 11.92 ± 0.003 Å
• c: 20.356 ± 0.003 Å
• α: 90°
• β: 101.77 ± 0.02°
• γ: 90°
• Cell volume: 1860 ± 0.7 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No