Information card for entry 1568404

Structure parameters

• Chemical name: FePcNFePpcI3
• Formula: C74 H48.4 Cl15.6 Fe1.6 I2.4 N12
• Calculated formula: C74 H48.4 Cl15.6 Fe1.6 I2.4 N12
• Title of publication: Evaluation of CH4 oxidation activity of high-valent iron-oxo species of a μ-nitrido-bridged heterodimer of iron porphycene and iron phthalocyanine
• Authors of publication: Yamada, Yasuyuki; Miwa, Yusuke; Toyoda, Yuka; Phung, Quan Manh; Oyama, Kin-ichi; Tanaka, Kentaro
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1725 - 1734
• a: 20.6469 ± 0.0002 Å
• b: 23.6627 ± 0.0003 Å
• c: 24.8965 ± 0.0003 Å
• α: 64.38 ± 0.001°
• β: 69.27 ± 0.001°
• γ: 68.88 ± 0.001°
• Cell volume: 9942.9 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1465
• Residual factor for significantly intense reflections: 0.1207
• Weighted residual factors for significantly intense reflections: 0.3236
• Weighted residual factors for all reflections included in the refinement: 0.3581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No