Information card for entry 7017379

Structure parameters

• Formula: C30 H31 Cl Fe N O7 P Pd
• Calculated formula: C30 H31 Cl Fe N O7 P Pd
• SMILES: [Pd]123([P]([c]45[Fe]6789%10%11%12([cH]4[cH]6[cH]7[cH]58)[c]4([cH]9[cH]%10[cH]%11[cH]%124)C(=[O]1)NCC(=O)OC)(c1ccccc1)c1ccccc1)[CH2]=[C]2(C3)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Chiral phosphinoferrocene carboxamides with amino acid substituents as ligands for Pd-catalysed asymmetric allylic substitutions. Synthesis and structural characterisation of catalytically relevant Pd complexes.
• Authors of publication: Tauchman, Jiří; Císařová, Ivana; Stěpnička, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 44
• Pages of publication: 11748 - 11757
• a: 14.4397 ± 0.0006 Å
• b: 15.1067 ± 0.0006 Å
• c: 15.091 ± 0.0007 Å
• α: 90°
• β: 112.494 ± 0.001°
• γ: 90°
• Cell volume: 3041.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No