Information card for entry 7035314

Structure parameters

• Formula: C41 H32 Cl N2 O2 P2 Rh
• Calculated formula: C41 H32 Cl N2 O2 P2 Rh
• SMILES: [Rh]12(Cl)([P](c3c(C1=O)cccc3)(c1ccccc1)c1ccccc1)([P](c1c(C2=O)cccc1)(c1ccccc1)c1ccccc1)[n]1ccc[nH]1
• 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: 12.142 ± 0.004 Å
• b: 15.103 ± 0.005 Å
• c: 18.918 ± 0.006 Å
• α: 90°
• β: 104.432 ± 0.005°
• γ: 90°
• Cell volume: 3359.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1999
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No