Information card for entry 1550761

Structure parameters

• Formula: C33 H42 B2 N2 S3
• Calculated formula: C33 H42 B2 N2 S3
• SMILES: S1[B](SSB1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C(C)(C)C)=C1N(C=CN1C)C
• Title of publication: Synthesis of Unsymmetrical B2E2 and B2E3 Heterocycles by Borylene Insertion into Boradichalcogeniranes
• Authors of publication: Liu, Siyuan; Légaré, Marc-André; Hofmann, Alexander; Rempel, Anna; Hagspiel, Stephan; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.4766 ± 0.0011 Å
• b: 13.3667 ± 0.0019 Å
• c: 14.6143 ± 0.0019 Å
• α: 75.204 ± 0.004°
• β: 77.352 ± 0.004°
• γ: 85.49 ± 0.004°
• Cell volume: 1561.7 ± 0.4 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: 0.275
• Residual factor for significantly intense reflections: 0.2201
• Weighted residual factors for significantly intense reflections: 0.4397
• Weighted residual factors for all reflections included in the refinement: 0.4813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No