Information card for entry 1571663

Structure parameters

• Formula: C45 H79 B30 Ir3 N3 S3
• Calculated formula: C45 H79 B30 Ir3 N3 S3
• SMILES: [Ir]123456([Ir]789%10%11([S]1C(=Nc1cc%12[cH]%13[Ir]%14%15%16%17(SC(=N%12)[C]%12%18%19%20[CH]%21%22%23[BH]%24%25%26[BH]%27%28%29[BH]%30%21%24[BH]%21%24%28[BH]%28%31%27[BH]%27%26%29[BH]%12%22%25[BH]%19%28%27[BH]%20%24%31[BH]%18%23%30%21)(SC(=Nc%13c1)[C]1%12%13%18[CH]%19%20%21[BH]%22%23%24[BH]%251%19[BH]1%19%12[BH]%12%22%25[BH]%22%25%24[BH]%24%21%23[BH]%21%18%20[BH]%18%131[BH]%19%12%22[BH]%25%24%21%18)[c]1([c]%15([c]%17([c]%16([c]%141C)C)C)C)C)[C]1%12%13%14[B]%15%16%17%11[B]%11%186%12[CH]6%121[BH]1%19%18[BH]%18%16%11[BH]%11%16%17[BH]%17%13%15[BH]%13%15%11[BH]%146%17[BH]%12%19%15[BH]1%18%16%13)[c]1([c]7([c]%10([c]9([c]81C)C)C)C)C)[c]1([c]5([c]3([c]4([c]21C)C)C)C)C
• 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