Information card for entry 4325764

Structure parameters

• Formula: C92 H112 N2 O6 Zn
• Calculated formula: C92 H112 N2 O6 Zn
• SMILES: c12c3c(cc(c1Oc1c4N2[Zn]25(O3)(N3c6c(c(cc(c6Oc6c3c(O5)c(cc6C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)O2)Oc4c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 20.5359 ± 0.0015 Å
• b: 18.5434 ± 0.0014 Å
• c: 21.0061 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7999.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No