Information card for entry 4309266

Structure parameters

• Formula: C54 H66 N12 Ni3 O15
• Calculated formula: C54 H66 N12 Ni3 O15
• SMILES: [Ni]123Oc4c(c5c(c6c4C(=[N]4[Ni]7(O6)Oc6c(C=[N]7C(C4)(C)C)cc(N(=O)=O)cc6)C)C(=[N]4[Ni]6(O5)Oc5c(C=[N]6C(C4)(C)C)cc(N(=O)=O)cc5)C)C(=[N]2CC([N]3=Cc2c(O1)ccc(N(=O)=O)c2)(C)C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
• 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: 14.489 ± 0.001 Å
• b: 14.606 ± 0.001 Å
• c: 15.744 ± 0.001 Å
• α: 112.06 ± 0.01°
• β: 109.85 ± 0.01°
• γ: 91.59 ± 0.01°
• Cell volume: 2858 ± 0.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No