Information card for entry 1548601

Structure parameters

• Formula: C54 H86 B2 N4 O3 S4
• Calculated formula: C54 H86 B2 N4 O3 S4
• SMILES: [B]1(SS[B](SS1)(=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.O1CCCC1.O1CCCC1.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: 16.39 ± 0.03 Å
• b: 17.61 ± 0.03 Å
• c: 38.28 ± 0.07 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11049 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.4879
• Residual factor for significantly intense reflections: 0.215
• Weighted residual factors for significantly intense reflections: 0.4095
• Weighted residual factors for all reflections included in the refinement: 0.537
• 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: Yes
• Has Fobs: No