Information card for entry 7113530

Structure parameters

• Formula: C58 H46 N4 O18 S4
• Calculated formula: C58 H46 N4 O18 S4
• SMILES: c1(ccc2C(=O)c3ccc(S(=O)(=O)[O-])cc3C(=O)c2c1)S(=O)(=O)[O-].[n+]1(ccc(c2cc[n+](cc2)C)cc1)C.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.Oc1ccc(O)cc1.c1(ccc2C(=O)c3ccc(S(=O)(=O)[O-])cc3C(=O)c2c1)S(=O)(=O)[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: 6.866 ± 0.001 Å
• b: 10.475 ± 0.002 Å
• c: 18.808 ± 0.004 Å
• α: 75.84 ± 0.01°
• β: 84.34 ± 0.01°
• γ: 86.28 ± 0.01°
• Cell volume: 1304 ± 0.4 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 significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 2.238
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No