Information card for entry 4325760

Structure parameters

• Formula: C56 H76 Fe N2 O6
• Calculated formula: C56 H76 Fe N2 O6
• SMILES: [Fe]1234(N5c6c(O1)c(cc(c6Oc1c5c(O2)c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c2N3c3c(O4)c(cc(c3Oc2c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis, Molecular and Electronic Structures of Six-Coordinate Transition Metal (Mn, Fe, Co, Ni, Cu, and Zn) Complexes with Redox-Active 9-Hydroxyphenoxazin-1-one Ligands
• Authors of publication: Eugeny P. Ivakhnenko; Andrey G. Starikov; Vladimir I. Minkin; Konstantin A. Lyssenko; Mikhail Yu. Antipin; Vladimir I. Simakov; Mikhail S. Korobov; Gennady S. Borodkin; Pavel A. Knyazev
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7022 - 7032
• a: 20.545 ± 0.003 Å
• b: 19.772 ± 0.003 Å
• c: 13.059 ± 0.002 Å
• α: 90°
• β: 90.029 ± 0.003°
• γ: 90°
• Cell volume: 5304.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1966
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No