Information card for entry 7029125

Structure parameters

• Common name: Chloro(propanoyl-(3,3',5,5'-tetra-tert-butyl-1,1'-biphenyl- 2,2'-diyl)phosphite)bis(triphenylphosphine)rhodium(I)
• Chemical name: Chloro(propanoyl-(3,3',5,5'-tetra-tert-butyl-1,1'-biphenyl- 2,2'-diyl)phosphite)bis(triphenylphosphine)rhodium(I)
• Formula: C67 H75 Cl O4 P3 Rh
• Calculated formula: C67 H75 Cl O4 P3 Rh
• SMILES: [Rh](Cl)([P]1(Oc2c(cc(cc2c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)OC(=O)CC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Mixed anhydride complexes of rhodium(i) and ruthenium(ii) - their synthesis and ligand rearrangements.
• Authors of publication: Coetzee, Jacorien; Eastham, Graham R.; Slawin, Alexandra M. Z.; Cole-Hamilton, David J
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 9
• Pages of publication: 3479 - 3491
• a: 23.139 ± 0.004 Å
• b: 11.654 ± 0.002 Å
• c: 23.57 ± 0.005 Å
• α: 90°
• β: 109.147 ± 0.004°
• γ: 90°
• Cell volume: 6004.3 ± 1.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.1818
• Residual factor for significantly intense reflections: 0.1326
• Weighted residual factors for significantly intense reflections: 0.289
• Weighted residual factors for all reflections included in the refinement: 0.334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No