Information card for entry 4305490

Structure parameters

• Formula: C56 H22 F20 Fe N4 P2
• Calculated formula: C56 H22 F20 Fe N4 P2
• SMILES: c1c2[n]3[Fe]45(n6c(ccc6C(=c3c1)c1c(F)c(F)c(F)c(F)c1F)C(=c1ccc(C(=c3ccc(=C2c2c(F)c(F)c(c(F)c2F)F)n43)c2c(F)c(F)c(F)c(F)c2F)[n]51)c1c(F)c(F)c(F)c(F)c1F)([PH2]c1ccccc1)[PH2]c1ccccc1
• Title of publication: Primary and Secondary Phosphine Complexes of Iron Porphyrins and Ruthenium Phthalocyanine: Synthesis, Structure, and P-H Bond Functionalization
• Authors of publication: Jie-Sheng Huang; Guang-Ao Yu; Jin Xie; Kwok-Ming Wong; Nianyong Zhu; Chi-Ming Che
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9166 - 9181
• a: 13 ± 0.003 Å
• b: 7.741 ± 0.0015 Å
• c: 25.641 ± 0.005 Å
• α: 90°
• β: 102.49 ± 0.03°
• γ: 90°
• Cell volume: 2519.3 ± 1 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 6
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No