Information card for entry 4346195

Structure parameters

• Common name: 09170b
• Formula: C18 H36 Cl2 Fe N6 O8
• Calculated formula: C18 H36 Cl2 Fe N6 O8
• SMILES: [Fe]123([N]4(CCC[N]51CC[N]2(CCC[N]3(CC4)CC5)C)C)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Oxoiron(IV) Complex of the Ethylene-Bridged Dialkylcyclam Ligand Me2EBC.
• Authors of publication: England, Jason; Prakash, Jai; Cranswick, Matthew A.; Mandal, Debasish; Guo, Yisong; Münck, Eckard; Shaik, Sason; Que, Jr, Lawrence
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 7828 - 7839
• a: 18.193 ± 0.005 Å
• b: 8.555 ± 0.002 Å
• c: 18.344 ± 0.005 Å
• α: 90°
• β: 117.781 ± 0.003°
• γ: 90°
• Cell volume: 2526 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No