Information card for entry 7030918

Structure parameters

• Formula: C28 H44 B2 N4
• Calculated formula: C28 H44 B2 N4
• SMILES: [BH]12[n]3n([BH]([n]4n1c(cc4C(C)(C)C)C(C)(C)C)c1c2cccc1)c(cc3C(C)(C)C)C(C)(C)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: 10.6013 ± 0.0007 Å
• b: 9.5489 ± 0.0006 Å
• c: 28.2614 ± 0.0017 Å
• α: 90°
• β: 99.567 ± 0.005°
• γ: 90°
• Cell volume: 2821.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.099
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No