Information card for entry 7030925

Structure parameters

• Formula: C20 H20 B2 Br2 N4 O2
• Calculated formula: C20 H20 B2 Br2 N4 O2
• SMILES: Brc1ccc([B]2(OC)n3ccc[n]3[B](OC)(c3ccc(Br)cc3)n3ccc[n]23)cc1
• 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: 7.6702 ± 0.0005 Å
• b: 12.4132 ± 0.0007 Å
• c: 11.2406 ± 0.0007 Å
• α: 90°
• β: 102.351 ± 0.005°
• γ: 90°
• Cell volume: 1045.47 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No