Information card for entry 7061939

Structure parameters

• Formula: C36 H41 Cl5 Fe O P2 Pd
• Calculated formula: C35 H40 Cl2 Fe O P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P](C(=O)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([P]1(c1ccccc1)c1ccccc1)[cH]7[cH]8[cH]9[cH]%102)(C1CCCCC1)C1CCCCC1
• 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: 10.4175 ± 0.0006 Å
• b: 14.4351 ± 0.0007 Å
• c: 14.8759 ± 0.0008 Å
• α: 62.941 ± 0.002°
• β: 83.906 ± 0.002°
• γ: 82.033 ± 0.002°
• Cell volume: 1970.55 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No