Information card for entry 4345329

Structure parameters

• Common name: 08008a
• Formula: C40 H55 B Fe N4 O2
• Calculated formula: C40 H55 B Fe N4 O2
• SMILES: [Fe]123([N]4(CCC[N]1(CC[N]2(CCC[N]3(CC4)C)C)C)C)OC(=O)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Oxoiron(IV) Tetramethylcyclam Complexes with Axial Carboxylate Ligands: Effect of Tethering the Carboxylate on Reactivity.
• Authors of publication: Bigelow, Jennifer O.; England, Jason; Klein, Johannes E. M. N.; Farquhar, Erik R.; Frisch, Jonathan R.; Martinho, Marlène; Mandal, Debasish; Münck, Eckard; Shaik, Sason; Que, Jr, Lawrence
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3287 - 3301
• a: 15.1343 ± 0.0017 Å
• b: 9.9223 ± 0.0011 Å
• c: 24.85 ± 0.003 Å
• α: 90°
• β: 98.124 ± 0.002°
• γ: 90°
• Cell volume: 3694.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No