Information card for entry 7113531

Structure parameters

• Formula: C38 H36 N2 O14 S2
• Calculated formula: C38 H32 N2 O14 S2
• SMILES: c1(cc2c(cc1)C(=O)c1cc(ccc1C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-].c1cc(c2cc[n+](cc2)C)cc[n+]1C.Oc1ccc(O)cc1.O.Oc1ccc(O)cc1.O
• 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: 7.129 ± 0.004 Å
• b: 8.636 ± 0.005 Å
• c: 15.185 ± 0.008 Å
• α: 96.15 ± 0.02°
• β: 102.4 ± 0.02°
• γ: 98.27 ± 0.01°
• Cell volume: 894.3 ± 0.9 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.345
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No