Information card for entry 7048250

Structure parameters

• Formula: C18 H15 B F3 N3
• Calculated formula: C18 H15 B F3 N3
• Title of publication: Thermal dehydrochlorination in the 4-fluoroaniline-trichloroborane system: identification of reactive intermediates involved in the formation of B,B',B''-trichloro-N,N',N''-tri((4-fluoro)phenyl)borazine.
• Authors of publication: Hahn, Jennifer; Krieg, Matthias; Keck, Constanze; Maichle-Mössmer, Cäcilia; Fink, Reinhold F.; Bettinger, Holger F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 48
• Pages of publication: 17304 - 17316
• a: 8.377 ± 0.007 Å
• b: 10.109 ± 0.009 Å
• c: 10.309 ± 0.009 Å
• α: 99.27 ± 0.02°
• β: 112.227 ± 0.016°
• γ: 90.341 ± 0.017°
• Cell volume: 795.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No