Information card for entry 1548598

Structure parameters

• Formula: C37 H49 B N2 O Se2
• Calculated formula: C37 H49 B N2 O Se2
• SMILES: [Se](c1ccccc1)[B]([Se]c1ccccc1)(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N.O1CCCC1
• Title of publication: Closely related yet different: a borylene and its dimer are non-interconvertible but connected through reactivity.
• Authors of publication: Auerhammer, Dominic; Arrowsmith, Merle; Dewhurst, Rian D.; Kupfer, Thomas; Böhnke, Julian; Braunschweig, Holger
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2252 - 2260
• a: 10.784 ± 0.004 Å
• b: 16.852 ± 0.005 Å
• c: 19.026 ± 0.006 Å
• α: 90°
• β: 91.03 ± 0.03°
• γ: 90°
• Cell volume: 3457 ± 2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1634
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No