Information card for entry 7228501

Structure parameters

• Formula: C21 H23 N O6 S
• Calculated formula: C21 H23 N O6 S
• SMILES: Oc1cc2c(cc1)c1c(CC2)cc2c([o+]1)cc(N(CC)CC)cc2.S(=O)(=O)([O-])O
• Title of publication: Exploring the diethylaminoflavylium derivatives multistate system of chemical reactions in the presence of CTAB micelles: thermodynamic reversibility achieved through different kinetic pathways
• Authors of publication: Pessêgo, Márcia; Basílio, Nuno; Mendoza, Johan; Avó, João; Cunha-Silva, Luís; Parola, A. Jorge; Pina, Fernando
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 48
• Pages of publication: 30469
• a: 19.606 ± 0.009 Å
• b: 11.969 ± 0.005 Å
• c: 8.053 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1889.8 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No