Information card for entry 7715781

Structure parameters

• Formula: C36 H38 B2 N2
• Calculated formula: C36 H38 B2 N2
• SMILES: [n]1(ccccc1)[B](C#Cc1c2cc3c(cccc3cc2ccc1)C#C[B]([n]1ccccc1)(CC)CC)(CC)CC
• Title of publication: Bidentate boron Lewis acids: synthesis by tin boron exchange reaction and host-guest complex formation.
• Authors of publication: Beckmann, J. Louis; Neumann, Beate; Stammler, Hans-Georg; Lamm, Jan-Hendrik; Mitzel, Norbert W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 7958 - 7964
• a: 11.8924 ± 0.0003 Å
• b: 16.8358 ± 0.0003 Å
• c: 16.0803 ± 0.0003 Å
• α: 90°
• β: 110.959 ± 0.002°
• γ: 90°
• Cell volume: 3006.55 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0827
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No