Information card for entry 7717298

Structure parameters

• Chemical name: [(CAAC)BrBe(NCO)]6, 7
• Formula: C144 H204 Be6 Br6 N12 O6
• Calculated formula: C144 H204 Be6 Br6 N12 O6
• Title of publication: Synthesis and structures of molecular beryllium Grignard analogues featuring terminal and bridging pseudohalides.
• Authors of publication: Czernetzki, Corinna; Arrowsmith, Merle; Jürgensen, Malte; Hagspiel, Stephan; Braunschweig, Holger
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 45
• Pages of publication: 18296 - 18303
• a: 18.3535 ± 0.0001 Å
• b: 30.9252 ± 0.0002 Å
• c: 25.8198 ± 0.0002 Å
• α: 90°
• β: 95.178 ± 0.001°
• γ: 90°
• Cell volume: 14595.1 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No