Information card for entry 1548599

Structure parameters

• Formula: C48 H68 B2 N4 S2
• Calculated formula: C48 H68 B2 N4 S2
• SMILES: S1B(SB1(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N)(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N.c1ccccc1
• 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: 8.8508 ± 0.0009 Å
• b: 8.8654 ± 0.0008 Å
• c: 14.6186 ± 0.0015 Å
• α: 75.639 ± 0.003°
• β: 86.11 ± 0.003°
• γ: 80.401 ± 0.003°
• Cell volume: 1095.24 ± 0.19 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: 0.0847
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No