Information card for entry 7017377

Structure parameters

• Formula: C8 H13 Cl N2 O4 Pd
• Calculated formula: C8 H13 Cl N2 O4 Pd
• SMILES: C1[C]2(C)[Pd]1([N]#CC)([N]#CC)[CH2]=2.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: 7.3756 ± 0.0002 Å
• b: 10.4597 ± 0.0003 Å
• c: 8.3592 ± 0.0002 Å
• α: 90°
• β: 95.8421 ± 0.0017°
• γ: 90°
• Cell volume: 641.53 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.018
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No