Information card for entry 7159456

Structure parameters

• Formula: C20 H13 B F2 N2
• Calculated formula: C20 H13 B F2 N2
• SMILES: F[B]1(F)[n]2c3c4c5n1c1c(c5ccc4ccc3ccc2)cc(cc1)C
• Title of publication: A series of boron difluoride complexes of azinylcarbazoles: synthesis and structure-property relationships.
• Authors of publication: Yamamoto, Koji; Matsui, Shun; Kato, Shin-Ichiro; Nakamura, Yosuke
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 26
• Pages of publication: 5398 - 5405
• a: 7.4073 ± 0.0002 Å
• b: 12.8859 ± 0.0003 Å
• c: 15.5809 ± 0.0003 Å
• α: 90°
• β: 95.475 ± 0.002°
• γ: 90°
• Cell volume: 1480.41 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No