Information card for entry 1550760

Structure parameters

• Formula: C30 H48 B2 N4 Se2
• Calculated formula: C30 H48 B2 N4 Se2
• SMILES: [Se]1[B]([Se][B]1(C#N)=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(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: 9.2253 ± 0.0004 Å
• b: 13.3449 ± 0.0005 Å
• c: 14.4581 ± 0.0006 Å
• α: 107.015 ± 0.001°
• β: 93.867 ± 0.001°
• γ: 90.035 ± 0.001°
• Cell volume: 1697.77 ± 0.12 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: 0.0202
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No