Information card for entry 4089172

Structure parameters

• Formula: C29 H23 B
• Calculated formula: C29 H23 B
• SMILES: B1(c2c3c(cc4ccccc4c3ccc2)c2c1cccc2)c1c(cc(cc1C)C)C
• 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: 7.8688 ± 0.0005 Å
• b: 17.8536 ± 0.001 Å
• c: 29.6812 ± 0.0019 Å
• α: 90°
• β: 97.808 ± 0.005°
• γ: 90°
• Cell volume: 4131.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.716
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No