Information card for entry 4321273

Structure parameters

• Formula: C20 H41 F6 Fe N3 O7 S2
• Calculated formula: C20 H41 F6 Fe N3 O7 S2
• SMILES: [Fe]12([N]3(CC[N]1(CC[N]2(CC3)CC(C)C)CC(C)C)CC(C)C)([OH2])(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: 22.99 ± 0.002 Å
• b: 15.768 ± 0.002 Å
• c: 17.564 ± 0.002 Å
• α: 90°
• β: 107.65 ± 0.01°
• γ: 90°
• Cell volume: 6067.3 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections: 0.2297
• Weighted residual factors for significantly intense reflections: 0.2074
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No