Information card for entry 1571663

Structure parameters

• Formula: C90 H158 B60 Ir6 N6 S6
• Calculated formula: C90 H158 B60 Ir6 N6 S6
• 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: 17.6388 ± 0.0006 Å
• b: 18.5304 ± 0.0007 Å
• c: 24.0367 ± 0.0009 Å
• α: 91.778 ± 0.002°
• β: 91.812 ± 0.002°
• γ: 103.901 ± 0.001°
• Cell volume: 7616.5 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No