Information card for entry 1571494

Structure parameters

• Common name: 4-EtPyBdanI
• Chemical name: 1-Ethyl-4-(1<i>H</i>-naphtho[1,8-<i>de</i>][1,3,2]diazaborinin-2(3<i>H</i>)-yl)pyridin-1-ium iodide
• Formula: C17 H17 B I N3
• Calculated formula: C17 H17 B I N3
• Title of publication: 4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide
• Authors of publication: Hashimoto, Shu; Okuno, Tsunehisa
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 4
• a: 7.08 ± 0.0003 Å
• b: 10.6304 ± 0.0003 Å
• c: 11.065 ± 0.0003 Å
• α: 89.715 ± 0.002°
• β: 79.711 ± 0.003°
• γ: 89.598 ± 0.002°
• Cell volume: 819.37 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No