Information card for entry 7035316

Structure parameters

• Formula: C43 H39 Cl4 N2 O P2 Rh
• Calculated formula: C43 H39 Cl4 N2 O P2 Rh
• SMILES: [RhH]1([P](c2c(C1=O)cccc2)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)[n]1c(cc(C)[nH]1)C.C(Cl)(Cl)Cl
• Title of publication: Stereoselective formation and catalytic activity of hydrido(acylphosphane)(chlorido)(pyrazole)rhodium(iii) complexes. Experimental and DFT studies.
• Authors of publication: San Nacianceno, Virginia; Azpeitia, Susan; Ibarlucea, Lourdes; Mendicute-Fierro, Claudio; Rodríguez-Diéguez, Antonio; Seco, José M; San Sebastian, Eider; Garralda, María A
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 13141 - 13155
• a: 12.0092 ± 0.0006 Å
• b: 14.079 ± 0.0009 Å
• c: 14.3161 ± 0.0009 Å
• α: 104.68 ± 0.005°
• β: 105.492 ± 0.005°
• γ: 111.777 ± 0.005°
• Cell volume: 1991 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No