Information card for entry 7713949

Structure parameters

• Formula: C6 H12 Be N2 S4
• Calculated formula: C6 H12 Be N2 S4
• SMILES: S=C=N[Be]([S](C)C)([S](C)C)N=C=S
• Title of publication: Gauging ambiphilicity of pseudo-halides via beryllium-trispyrazolylborato compounds
• Authors of publication: Berthold, Chantsalmaa; Müller, Matthias; Ivlev, Sergei; Andrada, Diego M.; Buchner, Magnus Richard
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.4275 ± 0.0003 Å
• b: 14.7872 ± 0.0005 Å
• c: 10.3424 ± 0.0004 Å
• α: 90°
• β: 102.362 ± 0.003°
• γ: 90°
• Cell volume: 1258.98 ± 0.08 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: 0.0409
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No