Information card for entry 1550756

Structure parameters

• Formula: C33 H42 B2 N2 Se2.96
• Calculated formula: C33 H42 B2 N2 Se2.9644
• SMILES: [Se]1[Se][B]([Se]B1c1c(c2c(cc(cc2C)C)C)cccc1c1c(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: 8.6416 ± 0.0007 Å
• b: 13.4779 ± 0.0011 Å
• c: 14.6575 ± 0.0012 Å
• α: 75.409 ± 0.003°
• β: 77.096 ± 0.003°
• γ: 85.54 ± 0.003°
• Cell volume: 1610 ± 0.2 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: 0.0549
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No