Information card for entry 7717296

Structure parameters

• Chemical name: [(CAAC)(CAACH)Be(NCS)], 2a
• Formula: C41 H63 Be N3 S
• Calculated formula: C41 H63 Be N3 S
• 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: 9.812 ± 0.0016 Å
• b: 11.11 ± 0.003 Å
• c: 18.791 ± 0.003 Å
• α: 73.825 ± 0.01°
• β: 83.585 ± 0.009°
• γ: 78.758 ± 0.016°
• Cell volume: 1926 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No