Information card for entry 4089712

Structure parameters

• Formula: C62 H52 Cl2 Fe N2 P2 Pd2
• Calculated formula: C62 H52 Cl2 Fe N2 P2 Pd2
• SMILES: [N]1([Pd]([c]23[cH]4[cH]5[cH]6[c]2(C=1C)[Fe]12783456[c]34[Pd]([N](=C([c]84[cH]7[cH]2[cH]13)C)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)c1ccccc1
• Title of publication: Heterodi- and Heterotrimetallic Compounds Containing Five-Membered Rings and σ(Pd−Csp2,ferrocene) Bonds. X-ray Crystal Structure of themeso-Form of [Pd2{Fe[(η5-C5H3)−C(CH3)N−C6H5]}2Cl2(PPh3)2]
• Authors of publication: Bosque, Ramon; López, Concepción; Solans, Xavier; Font-Bardia, Mercè
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1267
• a: 9.8267 ± 0.0013 Å
• b: 14.397 ± 0.001 Å
• c: 20.126 ± 0.003 Å
• α: 90°
• β: 90.13 ± 0.01°
• γ: 90°
• Cell volume: 2847.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0656
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections: 0.152
• Weighted residual factors for significantly intense reflections: 0.1374
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No