Information card for entry 1546774

Structure parameters

• Common name: 2-[4-(Dimethylamino)phenyl]-3,3-difluoro-3<i>H</i>-naphtho[1,2-<i>e</i>][1,3,2]oxazaborinin-2-ium-3-uide
• Formula: C19 H17 B F2 N2 O
• Calculated formula: C19 H17 B F2 N2 O
• SMILES: O1[B](F)(F)[N](=Cc2c1ccc1ccccc21)c1ccc(N(C)C)cc1
• Title of publication: 2-[4-(Dimethylamino)phenyl]-3,3-difluoro-3<i>H</i>-naphtho[1,2-<i>e</i>][1,3,2]oxazaborinin-2-ium-3-uide
• Authors of publication: Dziuk, Błażej; Ośmiałowski, Borys; Skotnicka, Agnieszka; Ejsmont, Krzysztof; Zarychta, Bartosz
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 8
• Pages of publication: x171141
• a: 9.6529 ± 0.0004 Å
• b: 17.7072 ± 0.0005 Å
• c: 10.4833 ± 0.0004 Å
• α: 90°
• β: 114.106 ± 0.004°
• γ: 90°
• Cell volume: 1635.6 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes