Information card for entry 4110245

Structure parameters

• Formula: C28 H36 N4 O9 S2
• Calculated formula: C24 H26 N4 O8 S2
• SMILES: S(=O)(=O)([O-])OC.S(=O)(=O)(OC)[O-].n1(c[n+](c2c1cc1n(c[n+](c1c2)C)c1ccccc1)C)c1ccccc1
• 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: 29.417 ± 0.0007 Å
• b: 9.92 ± 0.0003 Å
• c: 20.789 ± 0.0006 Å
• α: 90°
• β: 115.097 ± 0.0017°
• γ: 90°
• Cell volume: 5493.8 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1573
• 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