Information card for entry 4106126

Structure parameters

• Common name: compound1
• Chemical name: dibenzoborole
• Formula: C30 H38 B N O
• Calculated formula: C30 H38 B N O
• SMILES: B1(c2c(cccc2)c2c1cccc2)c1c(cc(cc1C(C)C)C(C)C)C(C)C.O=CN(C)C
• Title of publication: Thiophene-Fused Ladder Boroles with High Antiaromaticity
• Authors of publication: Azusa Iida; Shigehiro Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6952 - 6955
• a: 15.577 ± 0.003 Å
• b: 9.8472 ± 0.0016 Å
• c: 17.36 ± 0.003 Å
• α: 90°
• β: 92.0403 ± 0.0007°
• γ: 90°
• Cell volume: 2661.2 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No