Information card for entry 1551353

Structure parameters

• Formula: C58 H67 B4 N4 S4
• Calculated formula: C58 H67 B4 N4 S4
• SMILES: B1([B](=C2N(CCN2c2c(CC)cccc2CC)c2c(CC)cccc2CC)[B](=C2N(c3c(CC)cccc3CC)CCN2c2c(cccc2CC)CC)B2Sc3c(cccc3)S2)Sc2ccccc2S1
• Title of publication: Mild Synthesis of Diboryldiborenes by Diboration of B-B Triple Bonds
• Authors of publication: Brueckner, Tobias; Dewhurst, Rian David; Dellermann, Theresa; Müller, Marcel; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 12.532 ± 0.004 Å
• b: 18.541 ± 0.005 Å
• c: 26.605 ± 0.005 Å
• α: 106.073 ± 0.017°
• β: 100.06 ± 0.018°
• γ: 94.42 ± 0.03°
• Cell volume: 5797 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No