Information card for entry 7131227

Structure parameters

• Formula: C21 H21 Fe N O
• Calculated formula: C21 H21 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]12[c]8([cH]7[cH]6[cH]51)Cc1c2cccc1N1CCOCC1
• 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: 9.7049 ± 0.0002 Å
• b: 7.639 ± 0.0002 Å
• c: 22.9671 ± 0.0005 Å
• α: 90°
• β: 94.658 ± 0.001°
• γ: 90°
• Cell volume: 1697.06 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 5
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No