Information card for entry 2242451

Structure parameters

• Chemical name: Difluorido{2-[(4-hydroxyphenyl)diazenyl-κ<i>N</i>^2^]-3,5-dimethylpyrrolido-\ κ<i>N</i>}boron
• Formula: C12 H12 B F2 N3 O
• Calculated formula: C12 H12 B F2 N3 O
• SMILES: F[B]1(F)n2c(N=[N]1c1ccc(O)cc1)c(cc2C)C
• Title of publication: Crystal structure of difluorido{2-[(4-hydroxyphenyl)diazenyl]-3,5-dimethylpyrrolido}boron
• Authors of publication: Feng, Huixiao; Yin, Zhenming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 743 - 746
• a: 6.808 ± 0.0004 Å
• b: 24.8217 ± 0.0018 Å
• c: 14.4744 ± 0.0009 Å
• α: 90°
• β: 100.489 ± 0.006°
• γ: 90°
• Cell volume: 2405.1 ± 0.3 ų
• Cell temperature: 100.2 ± 0.4 K
• Ambient diffraction temperature: 100.2 ± 0.4 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: 0.0653
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes