Information card for entry 1572024

Structure parameters

• Common name: 3-(Pyridin-4-yl)-2,4-diaza-3-boratricyclo[7.3.1.0^5,13^]trideca-1(13),5,7,9,11-pentaene
• Chemical name: 2-(Pyridin-4-yl)-2,3-dihydro-1<i>H</i>-naphtho[1,8-<i>de</i>][1,3,2]diazaborinine
• Formula: C15 H12 B N3
• Calculated formula: C15 H12 B N3
• SMILES: N1c2cccc3c2c(ccc3)NB1c1ccncc1
• Title of publication: 2-(Pyridin-4-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine
• Authors of publication: Yamamoto, Ryo; Hashimoto, Shu; Okuno, Tsunehisa
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 6
• Pages of publication: x240615
• a: 21.5659 ± 0.0003 Å
• b: 21.5659 ± 0.0003 Å
• c: 5.0863 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2365.58 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No