Information card for entry 7061934

Structure parameters

• Formula: C41 H34 Cl3 Fe N O3 P2 Pd
• Calculated formula: C41 H34 Cl3 Fe N O3 P2 Pd
• SMILES: [Pd]12([P](C(=O)[c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([P]1(c1ccccc1)c1ccccc1)[cH]8[cH]9[cH]%10[cH]%113)(c1ccccc1)c1ccccc1)[CH]1=[CH]2C(=O)N(C1=O)C.C(Cl)(Cl)Cl
• 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: 8.1762 ± 0.0003 Å
• b: 12.2017 ± 0.0004 Å
• c: 20.0739 ± 0.0006 Å
• α: 81.262 ± 0.001°
• β: 80.928 ± 0.001°
• γ: 74.063 ± 0.001°
• Cell volume: 1889.1 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No