Information card for entry 1556385

Structure parameters

• Formula: C48 H47 Cl4 Fe2 N11 O18
• Calculated formula: C48 H45 Cl4 Fe2 N11 O18
• SMILES: O([Fe]1234[n]5ccccc5C[N]1(Cc1cccc[n]41)Cc1[n]3c(c3[n]2cccc3)ccc1)[Fe]1234[n]5ccccc5C[N]1(Cc1cccc(c5cccc[n]45)[n]31)Cc1[n]2cccc1.C(#N)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• 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: 12.4043 ± 0.0008 Å
• b: 38.877 ± 0.002 Å
• c: 12.3737 ± 0.001 Å
• α: 90°
• β: 117.208 ± 0.008°
• γ: 90°
• Cell volume: 5306.9 ± 0.7 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: 0.1683
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No