Information card for entry 7131775

Structure parameters

• Formula: C33.2 H34.4 Be Cl0.4 N2
• Calculated formula: C33.198 H34.396 Be Cl0.396 N2
• 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: 18.4121 ± 0.0002 Å
• b: 16.0444 ± 0.0002 Å
• c: 19.7334 ± 0.0003 Å
• α: 90°
• β: 108.717 ± 0.001°
• γ: 90°
• Cell volume: 5521.17 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No