Information card for entry 4089173

Structure parameters

• Formula: C32 H25 B
• Calculated formula: C32 H25 B
• SMILES: B12c3c4c5cc6ccccc6c4ccc3C(C)(C)c3c2c(C(C)(C)c2c1c5ccc2)ccc3
• Title of publication: Steric Shielding vs Structural Constraint in a Boron-Containing Polycyclic Aromatic Hydrocarbon
• Authors of publication: Hertz, Valentin M.; Ando, Naoki; Hirai, Masato; Bolte, Michael; Lerner, Hans-Wolfram; Yamaguchi, Shigehiro; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 36
• Journal issue: 14
• Pages of publication: 2512
• a: 14.4275 ± 0.0006 Å
• b: 10.0776 ± 0.0003 Å
• c: 15.0991 ± 0.0006 Å
• α: 90°
• β: 92.965 ± 0.003°
• γ: 90°
• Cell volume: 2192.39 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No