Information card for entry 4309265

Structure parameters

• Formula: C69 H96 N6 Ni3 O6
• Calculated formula: C69 H96 N6 Ni3 O6
• SMILES: c12c(C(C)=[N]3[Ni]4([N](C(C3)(C)C)=Cc3c(O4)c(C(C)(C)C)cc(c3)C(C)(C)C)O1)c1c(c3c2C(C)=[N]2[Ni]4([N](C(C2)(C)C)=Cc2c(O4)c(cc(c2)C(C)(C)C)C(C)(C)C)O3)C(C)=[N]2[Ni]3([N](C(C2)(C)C)=Cc2c(O3)c(cc(c2)C(C)(C)C)C(C)(C)C)O1
• Title of publication: Trinuclear Nickel Complexes with Triplesalen Ligands: Simultaneous Occurrence of Mixed Valence and Valence Tautomerism in the Oxidized Species
• Authors of publication: Thorsten Glaser; Maik Heidemeier; Roland Fröhlich; Peter Hildebrandt; Eberhart Bothe; Eckhard Bill
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5467 - 5482
• a: 19.617 ± 0.0008 Å
• b: 19.617 ± 0.0008 Å
• c: 23.2168 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7737.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No