Information card for entry 4084523

Structure parameters

• Formula: C40 H39 Cl Fe N O P Pd
• Calculated formula: C40 H39 Cl Fe N O P Pd
• SMILES: [Pd]1([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]7[cH]9[cH]8[cH]%102)C[N]1=C/C(=C/c1ccccc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.OC
• Title of publication: Palladacycle from Cyclometalation of the Unsubstituted Cyclopentadienyl Ring in Ferrocene: Synthesis, Characterization, Theoretical Studies, and Application to Suzuki‒Miyaura Reaction
• Authors of publication: Qian, Hengyu; Yin, Zhigang; Zhang, Tongyan; Yan, Shihai; Wang, Quanling; Zhang, Chunxia
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 6241
• a: 8.18 ± 0.0019 Å
• b: 10.918 ± 0.0016 Å
• c: 19.969 ± 0.004 Å
• α: 93.738 ± 0.013°
• β: 98.035 ± 0.017°
• γ: 95.052 ± 0.016°
• Cell volume: 1753.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1076
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No