Information card for entry 4110246

Structure parameters

• Formula: C20.6 H26.2 N4 O8.4 S2
• Calculated formula: C20.6 H25.8 N4 O8.4 S2
• SMILES: S(=O)(=O)([O-])O.S(=O)(=O)([O-])O.S(=O)(=O)([O-])O.S(=O)(=O)([O-])OC.n1(c[n+](c2c1cc1n(c[n+](c1c2)C)CC)c1cccc(c1)C)CC.n1(c[n+](c2c1cc1n(c[n+](c1c2)C)CC)c1cccc(c1)C)CC
• Title of publication: Phase-Tunable Fluorophores Based upon Benzobis(imidazolium) Salts
• Authors of publication: Andrew J. Boydston; Cory S. Pecinovsky; Steven T. Chao; Christopher W. Bielawski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 14550 - 14551
• a: 15.6675 ± 0.0009 Å
• b: 8.5227 ± 0.0005 Å
• c: 19.2498 ± 0.0013 Å
• α: 90°
• β: 113.028 ± 0.003°
• γ: 90°
• Cell volume: 2365.6 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1567
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No