Information card for entry 7030923

Structure parameters

• Formula: C21 H17 B2 Br3 N6
• Calculated formula: C21 H17 B2 Br3 N6
• SMILES: Brc1ccc([B]23[n]4n([B]([n]5n2ccc5)([n]2n3ccc2)c2ccc(Br)cc2)ccc4)cc1.[Br-]
• 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: 9.7625 ± 0.0008 Å
• b: 11.1593 ± 0.0008 Å
• c: 11.5455 ± 0.0009 Å
• α: 90.305 ± 0.006°
• β: 107.707 ± 0.006°
• γ: 106.691 ± 0.006°
• Cell volume: 1141.79 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No