Information card for entry 7717295

Structure parameters

• Common name: (CAAC)BDur(NCS)
• Chemical name: 2b
• Formula: C31 H44 Be N2 S
• Calculated formula: C31 H44 Be N2 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: 10.4324 ± 0.0005 Å
• b: 18.541 ± 0.005 Å
• c: 15.2352 ± 0.0007 Å
• α: 90°
• β: 93.294 ± 0.006°
• γ: 90°
• Cell volume: 2942 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• 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: No
• Has Fobs: No