Information card for entry 7005347

Structure parameters

• Formula: C68 H62 Cl28 Fe2 N4 O2 P2 Pd2
• Calculated formula: C68 H62 Cl28 Fe2 N4 O2 P2 Pd2
• SMILES: [Pd]1(Cl)([P]([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)C(=O)NCCc2[n]([Pd]([P]([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4([cH]3[cH]8[cH]9[cH]%104)C(=O)NCCc3[n]1cccc3)(c1ccccc1)c1ccccc1)(Cl)Cl)cccc2)(c1ccccc1)c1ccccc1)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis, coordination and catalytic use of 1-(diphenylphosphino)-1'-carbamoylferrocenes with pyridyl-containing N-substituents.
• Authors of publication: Kühnert, Janett; Dusek, Michal; Demel, Jan; Lang, Heinrich; Stepnicka, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 26
• Pages of publication: 2802 - 2811
• a: 12.541 ± 0.001 Å
• b: 17.3 ± 0.003 Å
• c: 21.57 ± 0.004 Å
• α: 90°
• β: 101.99 ± 0.01°
• γ: 90°
• Cell volume: 4577.7 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No