Information card for entry 1571662

Structure parameters

• Formula: C17 H43 B30 Cl4 N3 S3
• Calculated formula: C16 H41 B30 Cl2 N3 S3
• Title of publication: Formation and reactivity of a unique M⋯C-H interaction stabilized by carborane cages.
• Authors of publication: Liu, Xin-Ran; Cui, Peng-Fei; García-Rodeja, Yago; Solà, Miquel; Jin, Guo-Xin
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 9274 - 9280
• a: 10.9098 ± 0.0009 Å
• b: 25.502 ± 0.002 Å
• c: 31.388 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8732.8 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2144
• Residual factor for significantly intense reflections: 0.144
• Weighted residual factors for significantly intense reflections: 0.377
• Weighted residual factors for all reflections included in the refinement: 0.4114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No