Information card for entry 7030917

Structure parameters

• Formula: C16 H20 B2 N4
• Calculated formula: C16 H20 B2 N4
• SMILES: [BH]12[n]3n([BH]([n]4n1c(cc4C)C)c1c2cccc1)c(cc3C)C
• 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: 7.9633 ± 0.001 Å
• b: 8.515 ± 0.0011 Å
• c: 12.6954 ± 0.0017 Å
• α: 71.47 ± 0.01°
• β: 81.729 ± 0.011°
• γ: 77.43 ± 0.01°
• Cell volume: 794.05 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No