Information card for entry 7061945

Structure parameters

• Formula: C54 H47 F3 Fe N P2 Pd
• Calculated formula: C54 H47 F3 Fe N P2 Pd
• SMILES: [Pd]1([P]([c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[c]2([P]1(c1ccccc1)c1ccccc1)[cH]7[cH]8[cH]9[cH]%102)(c1ccccc1)c1ccccc1)([n]1ccc(cc1)C)c1ccc(cc1)C(F)(F)F.c1ccc(cc1)C
• Title of publication: Preparation, characterization and reactivity of trifluoromethoxy palladium(ii) complexes
• Authors of publication: Xu, Songsong; Shao, Yingbo; Zheng, Hanliang; Leng, Xuebing; Xue, Xiao-Song; Shen, Qilong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 43
• Pages of publication: 20760 - 20767
• a: 10.3574 ± 0.0002 Å
• b: 17.7893 ± 0.0003 Å
• c: 27.4578 ± 0.0005 Å
• α: 90°
• β: 95.576 ± 0.001°
• γ: 90°
• Cell volume: 5035.19 ± 0.16 ų
• Cell temperature: 169.96 K
• Ambient diffraction temperature: 169.96 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: 0.0548
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No