Information card for entry 4103076

Structure parameters

• Formula: C18 H23 Cl3 Fe N5 O4
• Calculated formula: C18 H24 Cl3 Fe N5 O4
• 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: 13.806 ± 0.003 Å
• b: 9.909 ± 0.002 Å
• c: 16.903 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2312.4 ± 0.9 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No