Information card for entry 1556384

Structure parameters

• Formula: C25.63 H25.25 Cl3.25 Fe N6 O8
• Calculated formula: C25.625 H25.25 Cl3.25 Fe N6 O8
• Title of publication: A strong-field pentadentate ligand in iron-based alkane oxidation catalysis and implications for iron(iv) oxo intermediates
• Authors of publication: Wong, Emma; Jeck, Jonathan; Grau, Michaela; White, Andrew J. P.; Britovsek, George J. P.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1116
• a: 12.2117 ± 0.0003 Å
• b: 20.6062 ± 0.0004 Å
• c: 23.4209 ± 0.0005 Å
• α: 90°
• β: 90.957 ± 0.002°
• γ: 90°
• Cell volume: 5892.7 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1246
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2159
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No