Information card for entry 4084673

Structure parameters

• Formula: C36 H34 Br2 Fe2 N2 P2
• Calculated formula: C36 H34 Br2 Fe2 N2 P2
• SMILES: [cH]12[cH]3[Fe]4567892([cH]1[cH]7[cH]36)[cH]1[c]9([cH]8[cH]5[cH]41)P1CN(CP([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)CN(C1)c1ccc(Br)cc1)c1ccc(Br)cc1
• 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: 26.42 ± 0.03 Å
• b: 6.082 ± 0.006 Å
• c: 21.42 ± 0.02 Å
• α: 90°
• β: 107.271 ± 0.011°
• γ: 90°
• Cell volume: 3287 ± 6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No