Information card for entry 7228502

Structure parameters

• Formula: C21 H22 B F4 N O
• Calculated formula: C21 H22 B F4 N 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: 17.6076 ± 0.0016 Å
• b: 17.9505 ± 0.0012 Å
• c: 14.4826 ± 0.0013 Å
• α: 90°
• β: 125.893 ± 0.003°
• γ: 90°
• Cell volume: 3708.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0831
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No