Information card for entry 4115600

Structure parameters

• Common name: 96026
• Formula: C25 H30 Cl2 Fe N6 O8
• Calculated formula: C25 H30 Cl2 Fe N6 O8
• SMILES: [Fe]123([N](Cc4[n]1cc(cc4)C)(Cc1[n]2cc(cc1)C)Cc1[n]3cc(cc1)C)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Stereospecific Alkane Hydroxylation by Non-Heme Iron Catalysts: Mechanistic Evidence for an FeVO Active Species
• Authors of publication: Kui Chen; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 6327 - 6337
• a: 8.5581 ± 0.0003 Å
• b: 9.8036 ± 0.0003 Å
• c: 10.6673 ± 0.0004 Å
• α: 64.651 ± 0.001°
• β: 68.683 ± 0.001°
• γ: 87.56 ± 0.001°
• Cell volume: 746.65 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.0621
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No