Information card for entry 7107809

Structure parameters

• Formula: C18 H24 B2 Cl2 N2
• Calculated formula: C18 H24 B2 Cl2 N2
• SMILES: [B@@]1([B@](Cl)([NH](C)C)C2c3c(C1c1c2cccc1)cccc3)(Cl)[NH](C)C.[B@]1([B@@](Cl)([NH](C)C)C2c3c(C1c1c2cccc1)cccc3)(Cl)[NH](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: 15.8266 ± 0.0009 Å
• b: 12.0793 ± 0.0008 Å
• c: 9.903 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1893.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No