Information card for entry 4308087

Structure parameters

• Formula: C27 H28 Cl2 F6 Fe N4 O6 S2
• Calculated formula: C26.999 H27.998 Cl1.998 F6 Fe N4 O6 S2
• Title of publication: Ligand Topology Variations and the Importance of Ligand Field Strength in Non-Heme Iron Catalyzed Oxidations of Alkanes
• Authors of publication: Jason England; George J. P. Britovsek; Nitin Rabadia; Andrew J. P. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3752 - 3767
• a: 10.89 ± 0.0005 Å
• b: 15.6607 ± 0.0006 Å
• c: 19.397 ± 0.001 Å
• α: 90°
• β: 98.309 ± 0.004°
• γ: 90°
• Cell volume: 3273.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0893
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No