Information card for entry 1571658

Structure parameters

• Formula: C27 H52 B20 N5 Rh S2
• Calculated formula: C27 H52 B20 N5 Rh S2
• SMILES: [Rh]12(SC(=Nc3c2c(N=C(S1)[C]1245[BH]678[BH]9%101[BH]1%112[BH]2%124[BH]4%13%11[BH]%11%101[BH]179[BH]796[BH]24([BH]%13%1117)[CH]58%129)ccc3)[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)C#[N]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: 12.1157 ± 0.0011 Å
• b: 13.1515 ± 0.0012 Å
• c: 15.8884 ± 0.0014 Å
• α: 102.935 ± 0.004°
• β: 95.742 ± 0.005°
• γ: 111.659 ± 0.004°
• Cell volume: 2246.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0326
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No