Information card for entry 2022507

Structure parameters

• Chemical name: 3-(Dimethylamino)-1,1-difluoro-1<i>H</i>-pyrido[1,2-<i>c</i>][1,3,5,2]-oxadiazaborinin-9-ium-1-uide
• Formula: C8 H10 B F2 N3 O
• Calculated formula: C8 H10 B F2 N3 O
• SMILES: [B]1(OC(=Nc2cccc[n]12)N(C)C)(F)F
• Title of publication: Effect of conjugated system extension on structural features and electron-density distribution in charge–transfer difluoroborates
• Authors of publication: Ośmiałowski, Borys; Dziuk, Błażej; Ejsmont, Krzysztof; Checińska, Lilianna; Dobrzańska, Liliana
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 807 - 813
• a: 7.7181 ± 0.0005 Å
• b: 8.2139 ± 0.0006 Å
• c: 8.7684 ± 0.0006 Å
• α: 79.847 ± 0.006°
• β: 66.782 ± 0.007°
• γ: 64.907 ± 0.007°
• Cell volume: 462.62 ± 0.07 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes