Information card for entry 7048248

Structure parameters

• Formula: C6 H6 B Cl3 F N
• Calculated formula: C6 H6 B Cl3 F N
• 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: 11.2213 ± 0.0003 Å
• b: 12.412 ± 0.0003 Å
• c: 6.7073 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 934.18 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No