Information card for entry 4085479

Structure parameters

• Chemical name: Compound 5
• Formula: C51 H46 Cl O P2 Rh
• Calculated formula: C51 H46 Cl O P2 Rh
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2cccc3c2[O]2c4c(cccc4C3(C)C)[P](c3ccccc3)(c3ccccc3)[RhH2]12Cl.c1ccccc1.c1ccccc1
• Title of publication: Rh‒POP Pincer Xantphos Complexes for C‒S and C‒H Activation. Implications for Carbothiolation Catalysis
• Authors of publication: Ren, Peng; Pike, Sebastian D.; Pernik, Indrek; Weller, Andrew S.; Willis, Michael C.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 711
• a: 9.9844 ± 0.0002 Å
• b: 11.9608 ± 0.0002 Å
• c: 18.0342 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 77.3145 ± 0.0008°
• Cell volume: 2101.1 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 1 21
• Hall space group symbol: P 2c
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections: 0.1247
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9513
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No