Information card for entry 7131230

Structure parameters

• Formula: C30 H39 Cl3 Fe N O2 P
• Calculated formula: C30 H39 Cl3 Fe N O2 P
• SMILES: [Fe]12345678([cH]9[cH]1[cH]3[cH]8[cH]79)[cH]1[cH]2[c]25[c]4([cH]61)C(P(=O)(C(C)(C)C)C(C)(C)C)c1c2cccc1N1CCOCC1.ClC(Cl)Cl
• Title of publication: Design and synthesis of a new family of planar and central chiral ferrocenyl phosphine ligands.
• Authors of publication: Ling, Li; Song, Zeli; Shan, He; Wang, Chao; Li, Shouting; Wang, Yanjiao; Hu, Jianfeng; Chen, Qian; Zhang, Hao; Yang, Yong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 19
• Pages of publication: 2739 - 2742
• a: 11.2416 ± 0.0003 Å
• b: 19.7855 ± 0.0006 Å
• c: 14.5494 ± 0.0004 Å
• α: 90°
• β: 107.395 ± 0.001°
• γ: 90°
• Cell volume: 3088.09 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No