Information card for entry 7107811

Structure parameters

• Formula: C26 H28 B2 N4 S2
• Calculated formula: C26 H28 B2 N4 S2
• SMILES: [B@]123[B@](C4c5c(C1c1c4cccc1)cccc5)(n1c(=[S]2)n(cc1)C(C)C)[S]=c1n3ccn1C(C)C.[B@@]123[B@@](C4c5c(C1c1c4cccc1)cccc5)(n1c(=[S]2)n(cc1)C(C)C)[S]=c1n3ccn1C(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: 26.6672 ± 0.0006 Å
• b: 8.5931 ± 0.0002 Å
• c: 10.7151 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2455.41 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No