Information card for entry 4318796

Structure parameters

• Formula: C49 H26 Cl10 Fe N12 O18
• Calculated formula: C49 H24 Cl10 Fe N12 O18
• 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: 12.001 ± 0.002 Å
• b: 12.11 ± 0.004 Å
• c: 12.258 ± 0.003 Å
• α: 70.51 ± 0.02°
• β: 88.85 ± 0.02°
• γ: 73.6 ± 0.02°
• Cell volume: 1605.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1971
• Residual factor for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections: 0.2861
• Weighted residual factors for all reflections included in the refinement: 0.2428
• Goodness-of-fit parameter for all reflections: 1.409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.76
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No