Information card for entry 7053769

Structure parameters

• Formula: C35 H31 Cl Fe N O P Pd
• Calculated formula: C35 H31 Cl Fe N O P Pd
• SMILES: [Pd]1([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]7[cH]8[cH]9[c]%102[C@H]([N]1=Cc1ccco1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
• Title of publication: Synthesis and structure of heteroannular cyclopalladated chiral ferrocenylimines: theoretical interpretation of the cyclopalladated complexes based on density functional calculations
• Authors of publication: Qian, Hengyu; Cui, Xiuling; Tang, Mingsheng; Liu, Chunhui; Liu, Cheng; Wu, Yangjie
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 3
• Pages of publication: 668
• a: 11.55 ± 0.002 Å
• b: 13.138 ± 0.003 Å
• c: 20.046 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3041.9 ± 1.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No