Information card for entry 4305491

Structure parameters

• Formula: C70 H44 Cl12 Fe N4 P2
• Calculated formula: C70 H44 Cl12 Fe N4 P2
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(n1[Fe]([n]34)([PH](c1ccccc1)c1ccccc1)(n56)([n]78)[PH](c1ccccc1)c1ccccc1)cc2)c1c(cccc1Cl)Cl)c1c(cccc1Cl)Cl)c1c(cccc1Cl)Cl)c1c(cccc1Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 12.279 ± 0.004 Å
• b: 12.517 ± 0.004 Å
• c: 12.727 ± 0.004 Å
• α: 91.57 ± 0.03°
• β: 107 ± 0.03°
• γ: 117.49 ± 0.03°
• Cell volume: 1628.7 ± 1.1 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1692
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No