Information card for entry 4116080

Structure parameters

• Formula: C64 H82 F6 Fe2 N6 O13 S2
• Calculated formula: C64 H82 F6 Fe2 N6 O13 S2
• SMILES: [Fe]1234(O[Fe]56([O]=C(O1)C(c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=[O]3)C(c1ccccc1)(c1ccccc1)c1ccccc1)[N]1(CC[N]6(CC[N]5(CC1)C)C)C)[N]1(CC[N]4(CC[N]2(CC1)C)C)C.S(=O)(=O)([O-])C(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F.O(CC)CC.O
• Title of publication: Steric Control of Reactivity of Non-Heme μ-Hydroxo Diiron(II) Complexes with Oxygen: Isolation of a Strongly Coupled μ-Oxo Fe(II)Fe(III) Dimer
• Authors of publication: Sonha C. Payne; Karl S. Hagen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 6399 - 6410
• a: 16.171 ± 0.005 Å
• b: 15.182 ± 0.002 Å
• c: 27.989 ± 0.006 Å
• α: 90°
• β: 105.23 ± 0.02°
• γ: 90°
• Cell volume: 6630 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1463
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections: 0.2191
• Weighted residual factors for significantly intense reflections: 0.179
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.13
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No