Information card for entry 4066181

Structure parameters

• Formula: C28 H24 Fe N O P
• Calculated formula: C28 H24 Fe N O P
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)P(c1ccccc1)c1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)C(O)c1ncccc1
• Title of publication: Synthesis, Structural Characterization, and Catalytic Evaluation of Palladium Complexes with Homologous Ferrocene-Based Pyridylphosphine Ligands
• Authors of publication: Štěpnička, Petr; Schulz, Jiří; Klemann, Thorsten; Siemeling, Ulrich; Císařová, Ivana
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 14
• Pages of publication: 3187
• a: 10.8511 ± 0.0002 Å
• b: 10.9227 ± 0.0002 Å
• c: 11.1448 ± 0.0002 Å
• α: 111.135 ± 0.001°
• β: 106.679 ± 0.001°
• γ: 101.205 ± 0.001°
• Cell volume: 1112.74 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0886
• 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