Information card for entry 7029597

Structure parameters

• Formula: C102 H102 Cl8 Fe2 P6 Pd2
• Calculated formula: C102 H102 Cl8 Fe2 P6 Pd2
• SMILES: [Pd]1([P](c2ccccc2)(c2ccccc2)C#C[Fe]23456([P](c7ccccc7)(c7ccccc7)CC[P]2(c2ccccc2)c2ccccc2)[c]2([c]6([c]5([c]4([c]32C)C)C)C)C)(Cl)[Cl][Pd]([P](c2ccccc2)(c2ccccc2)C#C[Fe]23456([P](c7ccccc7)(c7ccccc7)CC[P]2(c2ccccc2)c2ccccc2)[c]2([c]3([c]4([c]5([c]62C)C)C)C)C)([Cl]1)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Redox-active phosphines: synthesis and crystal structures of palladium(ii) complexes of a metallaphosphine in two different oxidation states.
• Authors of publication: Tohmé, Ayham; Labouille, Stéphanie; Roisnel, Thierry; Dorcet, Vincent; Carmichael, Duncan; Paul, Frédéric
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7002 - 7005
• a: 13.4656 ± 0.0004 Å
• b: 13.7616 ± 0.0004 Å
• c: 28.8882 ± 0.0009 Å
• α: 97.96 ± 0.001°
• β: 95.614 ± 0.001°
• γ: 113.055 ± 0.001°
• Cell volume: 4809.8 ± 0.3 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: 0.0758
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No