Information card for entry 4317762

Structure parameters

• Formula: C32 H36 Fe N4
• Calculated formula: C32 H36 Fe N4
• SMILES: c12cc(c3n1[Fe]14[n]5c(=CC=c6c(cc(c7cc(c(C=C3)n47)CCC)[n]16)CCC)c(cc25)CCC)CCC
• Title of publication: Five-Coordinate Iron(III) Porphycenes: 1H NMR, Magnetic, and Structural Studies
• Authors of publication: Krystyna Rachlewicz; Lechosław Latos-Grażyński; Emanuel Vogel; Zbigniew Ciunik; Lucjan B. Jerzykiewicz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1979 - 1988
• a: 5.196 ± 0.001 Å
• b: 9.857 ± 0.002 Å
• c: 12.506 ± 0.003 Å
• α: 81.17 ± 0.03°
• β: 84.85 ± 0.03°
• γ: 89.29 ± 0.03°
• Cell volume: 630.4 ± 0.2 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.194
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No