Information card for entry 7131774

Structure parameters

• Formula: C32 H39 Be N
• Calculated formula: C32 H39 Be N
• SMILES: N1([Be]23c4ccccc4c4ccccc4[C]2(=[C]3(CC1(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Dibenzoberylloles: antiaromatic s-block fluorene analogues
• Authors of publication: Tröster, Tobias; Endres, Franziska; Arrowsmith, Merle; Endres, Lukas; Fantuzzi, Felipe; Braunschweig, Holger
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 17.0285 ± 0.0017 Å
• b: 10.2006 ± 0.0011 Å
• c: 30.307 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5264.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1075
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No