Information card for entry 7107808

Structure parameters

• Formula: C20 H30 B2 Br N3
• Calculated formula: C20 H30 B2 Br N3
• SMILES: [Br-].B1([B]([NH](C)C)([NH+](C)C)C2c3c(C1c1c2cccc1)cccc3)N(C)C
• Title of publication: An inorganic propellane with central B‒B bond
• Authors of publication: Pospiech, Steffen; Brough, Sarah; Bolte, Michael; Lerner, Hans-Wolfram; Bettinger, Holger F.; Wagner, Matthias
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 47
• Pages of publication: 5886 - 5888
• a: 18.1734 ± 0.0015 Å
• b: 9.3798 ± 0.0007 Å
• c: 24.6564 ± 0.0018 Å
• α: 90°
• β: 95.039 ± 0.006°
• γ: 90°
• Cell volume: 4186.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No