Information card for entry 7030919

Structure parameters

• Formula: C16 H8 B2 F12 N4
• Calculated formula: C16 H8 B2 F12 N4
• SMILES: [BH]12[n]3n([BH]([n]4n1c(cc4C(F)(F)F)C(F)(F)F)c1c2cccc1)c(cc3C(F)(F)F)C(F)(F)F
• Title of publication: Synthesis and characterisation of the complete series of B-N analogues of triptycene.
• Authors of publication: Seven, Omer; Popp, Sebastian; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 22
• Pages of publication: 8241 - 8253
• a: 9.6394 ± 0.0008 Å
• b: 15.7965 ± 0.0013 Å
• c: 12.9452 ± 0.0012 Å
• α: 90°
• β: 101.491 ± 0.007°
• γ: 90°
• Cell volume: 1931.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1027
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No