Information card for entry 4084672

Structure parameters

• Formula: C36 H36 Fe2 N2 P2
• Calculated formula: C36 H36 Fe2 N2 P2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81P1CN(CP(CN(C1)c1ccccc1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)c1ccccc1
• Title of publication: Synthesis, Structural Characterization, and Catalytic H2Production of Ferrocenyl (Fc) Group Containing Complexes [Ni(PFc2NAr2)2](BF4)2(Ar = Ph,p-BrC6H4)
• Authors of publication: Song, Li-Cheng; Tan, Hao; Luo, Fei-Xian; Wang, Yong-Xiang; Ma, Zhen; Niu, Zheng
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5246
• a: 11.919 ± 0.003 Å
• b: 12.656 ± 0.003 Å
• c: 19.673 ± 0.004 Å
• α: 90°
• β: 91.374 ± 0.004°
• γ: 90°
• Cell volume: 2966.8 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0425
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No