Information card for entry 1564837

Structure parameters

• Chemical name: (PBP)RhPyH
• Formula: C29 H41 B N P2 Rh
• Calculated formula: C29 H41 B N P2 Rh
• SMILES: [RhH]123[P](c4c(cccc4)B3(c3[n]2cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C
• Title of publication: Cooperative C-H Activation of Pyridine by PBP Complexes of Rh and Ir Can Lead to Bridging 2-Pyridyls with Different Connectivity to the B-M Unit
• Authors of publication: Cao, Yihan; Shih, Wei-Chun; Bhuvanesh, Nattamai; Zhou, Jia; Ozerov, Oleg V.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.692 ± 0.003 Å
• b: 16.314 ± 0.004 Å
• c: 16.162 ± 0.004 Å
• α: 90°
• β: 106.363 ± 0.003°
• γ: 90°
• Cell volume: 2704.9 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No