Information card for entry 4103075

Structure parameters

• Formula: C16 H20 Cl6 Fe2 N4
• Calculated formula: C16 H20 Cl6 Fe2 N4
• SMILES: c12cccc3C[N]4(Cc5cccc6C[N](C1)(C)[Fe]4(Cl)(Cl)([n]23)[n]56)C.[Cl-][Fe](Cl)(Cl)Cl
• Title of publication: cis-Dihydroxylation of Alkenes with Oxone Catalyzed by Iron Complexes of a Macrocyclic Tetraaza Ligand and Reaction Mechanism by ESI-MS Spectrometry and DFT Calculations
• Authors of publication: Toby Wai-Shan Chow; Ella Lai-Ming Wong; Zhen Guo; Yungen Liu; Jie-Sheng Huang; Chi-Ming Che
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13229 - 13239
• a: 15.341 ± 0.002 Å
• b: 12.998 ± 0.002 Å
• c: 23.922 ± 0.004 Å
• α: 90°
• β: 94.07 ± 0.02°
• γ: 90°
• Cell volume: 4758.1 ± 1.3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No