Information card for entry 7153538

Structure parameters

• Chemical name: 7-NEt2,4'-OH
• Formula: C19 H20 B F4 N O2
• Calculated formula: C19 H20 B F4 N O2
• Title of publication: Multistate properties of 7-(N,N-diethylamino)-4?-hydroxyflavylium. An example of an unidirectional reaction cycle driven by pH
• Authors of publication: Moncada, Margarida C.; Fern�ndez, Dami�n; Lima, Jo�o C.; Parola, A. Jorge; Lodeiro, Carlos; Folgosa, Filipe; Melo, M. Jo�o; Pina, Fernando
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 19
• Pages of publication: 2802 - 2808
• a: 14.1926 ± 0.0007 Å
• b: 14.1055 ± 0.0009 Å
• c: 18.319 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3667.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No