Information card for entry 1564838

Structure parameters

• Chemical name: (PBP)RhQuH
• Formula: C40 H51 B N P2 Rh
• Calculated formula: C40 H51 B N P2 Rh
• SMILES: [RhH]123[P](c4c(cccc4)B3(c3[n]2c2c(cc3)cccc2)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C.c1(ccccc1)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: 10.3663 ± 0.0014 Å
• b: 11.447 ± 0.0016 Å
• c: 15.962 ± 0.002 Å
• α: 69.548 ± 0.002°
• β: 86.91 ± 0.002°
• γ: 85.175 ± 0.002°
• Cell volume: 1767.8 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0303
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No