Information card for entry 7043277

Structure parameters

• Formula: C20 H33 Fe N2 P
• Calculated formula: C20 H33 Fe N2 P
• SMILES: [Fe]12345678([N]9[N]1=[C]4(P2[C]3=9C(C)(C)C)C(C)(C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)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: 19.2288 ± 0.0007 Å
• b: 8.6506 ± 0.0003 Å
• c: 26.1206 ± 0.0009 Å
• α: 90°
• β: 100.554 ± 0.003°
• γ: 90°
• Cell volume: 4271.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No