Information card for entry 4318797

Structure parameters

• Formula: C56 H40 Cl8 Fe N12 O20
• Calculated formula: C56 H40 Cl8 Fe N12 O20
• SMILES: c1(c(c2=C(c3c(Cl)cccc3Cl)c3c(c(c4=C(c5c(c(c6n5[Fe]5(n2c1=C(c1c(c(c(=C6c2c(cccc2Cl)Cl)[n]51)N(=O)=O)N(=O)=O)c1c(cccc1Cl)Cl)([n]34)([OH]CCC)[OH]CCC)N(=O)=O)N(=O)=O)c1c(cccc1Cl)Cl)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O.C(=O)(C)C.C(=O)(C)C
• Title of publication: Air-Stable, Electron-Deficient Fe(II) Catalytic Porphyrins. Characterization and Molecular Structures of Rare High Spin Fe(II) Hexacoordinated Porphyrins
• Authors of publication: Kathleen M. Barkigia; Magali Palacio; Yu Sun; Marc Nogues; Mark W. Renner; François Varret; Pierrette Battioni; Daniel Mansuy; Jack Fajer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5647 - 5649
• a: 11.346 ± 0.001 Å
• b: 11.655 ± 0.001 Å
• c: 12.766 ± 0.001 Å
• α: 105.36 ± 0.01°
• β: 91.51 ± 0.01°
• γ: 104.58 ± 0.01°
• Cell volume: 1567.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0308
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections: 1.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.9035 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No