Information card for entry 1501646

Structure parameters

• Formula: C26 H20 Cl N O4
• Calculated formula: C26 H20 Cl N O4
• SMILES: [n+]1(c(cc(c2ccccc12)c1cccc2ccccc12)c1ccccc1)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Formation of a long-lived electron-transfer state of a naphthalene‒quinolinium ion dyad and the π-dimer radical cation
• Authors of publication: Kotani, Hiroaki; Ohkubo, Kei; Fukuzumi, Shunichi
• Journal of publication: Faraday Discussions
• Year of publication: 2012
• Journal volume: 155
• Pages of publication: 89
• a: 9.2173 ± 0.0005 Å
• b: 9.9916 ± 0.0008 Å
• c: 22.5665 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2078.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No