Information card for entry 1548600

Structure parameters

• Formula: C42 H62 B2 N4 Se
• Calculated formula: C42 H62 B2 N4 Se
• SMILES: [Se]1B(=C2N(c3c(cccc3C(C)C)C(C)C)C(C)(C)CC2(C)C)(C#N)B1(=C1N(c2c(cccc2C(C)C)C(C)C)C(C)(C)CC1(C)C)C#N
• 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: 17.8352 ± 0.0015 Å
• b: 16.7797 ± 0.0016 Å
• c: 28.365 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8488.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No