Information card for entry 1544714

Structure parameters

• Chemical name: FePY5Me2OH2_PF6
• Formula: C29 H33 F12 Fe N5 O4 P2
• Calculated formula: C29 H33 F12 Fe N5 O4 P2
• SMILES: [Fe]1234([OH2])[n]5ccccc5C(C)(c5[n]1cccc5)c1[n]2c(ccc1)C(C)(c1[n]3cccc1)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O.O
• Title of publication: Fe, Ru, and Os Complexes with the Same Molecular Framework: Comparison of Structures, Properties and Catalytic Activities
• Authors of publication: Yoshida, Masaki; Kondo, Mio; Okamura, Masaya; Kanaike, Mari; Haesuwannakij, Setsiri; Sakurai, Hidehiro; Masaoka, Shigeyuki
• Journal of publication: Faraday Discuss.
• Year of publication: 2016
• a: 11.6708 ± 0.0003 Å
• b: 12.9661 ± 0.0003 Å
• c: 13.4037 ± 0.0004 Å
• α: 72.888 ± 0.001°
• β: 65.578 ± 0.001°
• γ: 66.936 ± 0.001°
• Cell volume: 1677.9 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No