Information card for entry 4334391

Structure parameters

• Formula: C28 H38 F6 Fe N6 O6 S2
• Calculated formula: C28 H38 F6 Fe N6 O6 S2
• Title of publication: Late First-Row Transition Metal Complexes of a Tetradentate Pyridinophane Ligand: Electronic Properties and Reactivity Implications
• Authors of publication: Julia R. Khusnutdinova; Jia Luo; Nigam P. Rath; Liviu M. Mirica
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3920 - 3932
• a: 11.2093 ± 0.0005 Å
• b: 16.1984 ± 0.0008 Å
• c: 18.591 ± 0.0008 Å
• α: 90°
• β: 94.029 ± 0.002°
• γ: 90°
• Cell volume: 3367.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No