Information card for entry 7708818

Structure parameters

• Formula: C20 H16 Be Br2 N4 O2
• Calculated formula: C20 H16 Be Br2 N4 O2
• SMILES: Br[Be]1([n]2c3c4c5[n]1ccc(O)c5ccc4ccc3c(cc2)O)[N]#CC.[Br-].N#CC
• Title of publication: Quinolino[7,8-h]quinoline: A ‘Just Right’ Ligand for Beryllium(II) Coordination
• Authors of publication: Buchanan, Jenna; Severinsen, Rebecca; Buchner, Magnus Richard; Thomas-Hargreaves, Lewis; Spang, Nils; John, Kevin; Plieger, Paul
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 11.3825 ± 0.0003 Å
• b: 9.6565 ± 0.0002 Å
• c: 19.2412 ± 0.0005 Å
• α: 90°
• β: 103.695 ± 0.002°
• γ: 90°
• Cell volume: 2054.77 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0204
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No