Information card for entry 7061936

Structure parameters

• Formula: C39 H33 Fe N O2 P2 Pd
• Calculated formula: C39 H33 Fe N O2 P2 Pd
• SMILES: [Pd]12([P]([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([cH]%11[cH]%10[cH]9[cH]83)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]2C(=O)N(C1=O)C
• Title of publication: Synthesis, coordination behavior, and catalytic properties of dppf congeners with an inserted carbonyl moiety
• Authors of publication: Vosáhlo, Petr; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 45
• Pages of publication: 21536 - 21552
• a: 12.7157 ± 0.0003 Å
• b: 14.7205 ± 0.0004 Å
• c: 17.3222 ± 0.0004 Å
• α: 90°
• β: 103.817 ± 0.001°
• γ: 90°
• Cell volume: 3148.57 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0209
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No