Information card for entry 7228503

Structure parameters

• Formula: C21 H23 N O6 S
• Calculated formula: C21 H23 N O6 S
• SMILES: Oc1ccc2c(c1)CCc1c2[o+]c2c(c1)ccc(N(CC)CC)c2.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: 11.3956 ± 0.0007 Å
• b: 14.0481 ± 0.0009 Å
• c: 13.028 ± 0.0008 Å
• α: 90°
• β: 114.24 ± 0.003°
• γ: 90°
• Cell volume: 1901.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No