Information card for entry 4318798

Structure parameters

• Formula: C50 H28 Cl8 Fe N12 O20
• Calculated formula: C50 H28 Cl8 Fe N12 O20
• SMILES: [Fe]123(n4c5=C(c6c(c(c(=C(c7n1c(C(=c1c(c(c(C(=c4c(c5N(=O)=O)N(=O)=O)c4c(cccc4Cl)Cl)[n]31)N(=O)=O)N(=O)=O)c1c(cccc1Cl)Cl)c(N(=O)=O)c7N(=O)=O)c1c(cccc1Cl)Cl)[n]26)N(=O)=O)N(=O)=O)c1c(cccc1Cl)Cl)([OH2])[OH2].O=C(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: 17.244 ± 0.002 Å
• b: 27.055 ± 0.004 Å
• c: 13.712 ± 0.001 Å
• α: 90°
• β: 112.21 ± 0.01°
• γ: 90°
• Cell volume: 5922.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.076
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.9385 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No