Information card for entry 4325762

Structure parameters

• Formula: C92 H112 N2 Ni O6
• Calculated formula: C92 H112 N2 Ni O6
• SMILES: c12N3c4c5O[Ni]673(Oc1c(cc(c2Oc4c(cc5C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)N1c2c(O7)c(cc(c2Oc2c1c(c(cc2C(C)(C)C)C(C)(C)C)O6)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: 21.056 ± 0.004 Å
• b: 18.298 ± 0.003 Å
• c: 20.642 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7953 ± 3 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: 0.1482
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No