Information card for entry 1571500

Structure parameters

• Chemical name: 4-(1<i>H</i>-2,3-Dihydronaphtho[1,8-<i>de</i>][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate
• Formula: C17 H19 B I N3 O
• Calculated formula: C17 H19 B I N3 O
• Title of publication: 4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate
• Authors of publication: Hashimoto, Shu; Miki, Shintaro; Okuno, Tsunehisa
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 4
• a: 6.746 ± 0.002 Å
• b: 23.041 ± 0.007 Å
• c: 10.939 ± 0.003 Å
• α: 90°
• β: 97.616 ± 0.005°
• γ: 90°
• Cell volume: 1685.3 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93.35 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No