Information card for entry 1551350

Structure parameters

• Formula: C58 H68 B4 N4 O4
• Calculated formula: C58 H68 B4 N4 O4
• SMILES: B1(Oc2c(O1)cccc2)[B]([B](B1Oc2c(O1)cccc2)=C1N(c2c(CC)cccc2CC)CCN1c1c(cccc1CC)CC)=C1N(c2c(CC)cccc2CC)CCN1c1c(cccc1CC)CC
• 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: 10.919 ± 0.0004 Å
• b: 11.0985 ± 0.0004 Å
• c: 12.1024 ± 0.0005 Å
• α: 73.53 ± 0.001°
• β: 80.59 ± 0.001°
• γ: 64.832 ± 0.001°
• Cell volume: 1271.37 ± 0.08 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: 0.0987
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No