Information card for entry 4321270

Structure parameters

• Formula: C17 H33 F6 Fe N3 O6 S2
• Calculated formula: C17 H33 F6 Fe N3 O6 S2
• SMILES: [Fe]12([N]3(CC[N]1(CC[N]2(CC3)C(C)C)C(C)C)C(C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Crystal Structures and Solution Behavior of Paramagnetic Divalent Transition Metal Complexes (Fe, Co) of the Sterically Encumbered Tridentate Macrocycles 1,4,7-R3-1,4,7-Triazacyclononane: Coordination Numbers 5 (R = i-Pr) and 6 (R = i-Bu)
• Authors of publication: Alain Diebold; Abdelaziz Elbouadili; Karl S. Hagen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3915 - 3923
• a: 10.895 ± 0.001 Å
• b: 14.669 ± 0.001 Å
• c: 16.617 ± 0.001 Å
• α: 90°
• β: 101.37 ± 0.01°
• γ: 90°
• Cell volume: 2603.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.1111
• Weighted residual factors for significantly intense reflections: 0.1035
• Goodness-of-fit parameter for all reflections: 1.015
• Goodness-of-fit parameter for significantly intense reflections: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No