Information card for entry 7035315

Structure parameters

• Formula: C26 H24 Cl4 N4 O P Rh
• Calculated formula: C25 H22 Cl2 N4 O P Rh
• SMILES: [Rh]1(Cl)(Cl)(C(=O)c2ccccc2[P]1(c1ccccc1)c1ccccc1)([n]1ccc[nH]1)[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: 17.0245 ± 0.0002 Å
• b: 11.2585 ± 0.0002 Å
• c: 28.3044 ± 0.0004 Å
• α: 90°
• β: 94.331 ± 0.001°
• γ: 90°
• Cell volume: 5409.62 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No