Information card for entry 4350711

Structure parameters

• Formula: C30 H31 Cl2 Fe N7 O9
• Calculated formula: C30 H31 Cl2 Fe N7 O9
• SMILES: [Fe]1234([OH]C)[n]5c(C([N]2(Cc2n(c6c([n]32)cccc6)C)Cc2n(C)c3ccccc3[n]42)c2[n]1cccc2)cccc5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Nonheme Fe(IV) Oxo Complexes of Two New Pentadentate Ligands and Their Hydrogen-Atom and Oxygen-Atom Transfer Reactions.
• Authors of publication: Mitra, Mainak; Nimir, Hassan; Demeshko, Serhiy; Bhat, Satish S.; Malinkin, Sergey O.; Haukka, Matti; Lloret-Fillol, Julio; Lisensky, George C.; Meyer, Franc; Shteinman, Albert A.; Browne, Wesley R.; Hrovat, David A.; Richmond, Michael G.; Costas, Miquel; Nordlander, Ebbe
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 7152 - 7164
• a: 11.608 ± 0.004 Å
• b: 12.092 ± 0.004 Å
• c: 13.533 ± 0.005 Å
• α: 76.222 ± 0.016°
• β: 73.431 ± 0.016°
• γ: 67.712 ± 0.016°
• Cell volume: 1666.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No