Information card for entry 4306524

Structure parameters

• Common name: tolyl ortho-semidine complex (5b)
• Formula: C58 H59 Fe N4 O S
• Calculated formula: C58 H59 Fe N4 O S
• SMILES: [Fe]12(N(c3ccc(cc3N1c1ccc(cc1)C)C)C)(N(c1ccc(cc1N2c1ccc(cc1)C)C)C)Sc1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Reactivity of a Sterically Hindered Fe(II) Thiolate Dimer with Amines and Hydrazines
• Authors of publication: Michael J. Zdilla; Atul K. Verma; Sonny C. Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11382 - 11390
• a: 12.006 ± 0.002 Å
• b: 20.159 ± 0.004 Å
• c: 20.486 ± 0.004 Å
• α: 90°
• β: 96.24 ± 0.03°
• γ: 90°
• Cell volume: 4928.8 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.1008
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No