Information card for entry 7043278

Structure parameters

• Formula: C24 H25 Fe N2 P
• Calculated formula: C24 H25 Fe N2 P
• SMILES: c1ccccc1[C]12[Fe]3456789([C](P29)(c2ccccc2)=[N]8[N]=17)[c]1([c]3(C)[c]4(C)[c]5([c]61C)C)C
• Title of publication: 1,2-Diaza-4-phosphaferrocenes: Synthesis, Structural Characterization, 57Fe Mössbauer Spectrum Analysis, and DFT Calculation
• Authors of publication: Zheng, Wenjun; Duan, Lian; Zhang, Xiang
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 15.7621 ± 0.0004 Å
• b: 7.4818 ± 0.0002 Å
• c: 17.8088 ± 0.0004 Å
• α: 90°
• β: 95.917 ± 0.002°
• γ: 90°
• Cell volume: 2088.98 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0765
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No