Information card for entry 7007681

Structure parameters

• Formula: C39 H55 Cl3 Fe N O P Pd
• Calculated formula: C39 H55 Cl3 Fe N O P Pd
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]12[Pd]([P](C3CCCCC3)(C3CCCCC3)C3CCCCC3)(Cl)[N](=C([c]82[cH]7[cH]6[cH]51)C)c1ccc(OCC)cc1.ClCCl
• Title of publication: Tricyclohexylphosphine-cyclopalladated ferrocenylimine complexes: synthesis, crystal structures and application in Suzuki and Heck reactions.
• Authors of publication: Xu, Chen; Gong, Jun-Fang; Yue, Su-Fang; Zhu, Yu; Wu, Yang-Jie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 39
• Pages of publication: 4730 - 4739
• a: 9.927 ± 0.002 Å
• b: 12.477 ± 0.003 Å
• c: 16.594 ± 0.003 Å
• α: 103 ± 0.03°
• β: 90.52 ± 0.03°
• γ: 94.15 ± 0.03°
• Cell volume: 1996.7 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No