Information card for entry 4330530

Structure parameters

• Formula: C102 H136 N6 Ni8 O34 S
• Calculated formula: C102 H136 N6 Ni8 O34 S
• SMILES: [N]12=Cc3c(O[Ni]452([O]26C[C@]7(C[OH][Ni]89%102[O]4(C[C@]1(C[OH]8)C)[Ni]124(Oc8c(c%11ccccc%11cc8)C=[N]1[C@](C[OH]%10)(C[O]92[Ni]16([N]7=Cc2c(O1)ccc1c2cccc1)([O]54C)[OH]C)C)[OH]C)C)[OH]C)ccc1c3cccc1.S(=O)(=O)([O-])[O-].CO.CO.c12c(c3ccccc3cc2)C=[N]2[C@@]3(C[O]45[Ni]678([N](=Cc9c(O6)ccc6c9cccc6)[C@@]6(C[O]97[Ni]74([OH]C3)([OH]C6)[O]34C[C@@]([N]6[Ni]94(Oc4c(C=6)c6ccccc6cc4)([O]8(C)[Ni]253(O1)[OH]C)[OH]C)(C[OH]7)C)C)[OH]C)C.CO.CO
• Title of publication: Employment of a New Tripodal Ligand for the Synthesis of Cobalt(II/III), Nickel(II), and Copper(II) Clusters: Magnetic, Optical, and Thermal Properties
• Authors of publication: Angelos B. Canaj; Demetrios I. Tzimopoulos; Aggelos Philippidis; George E. Kostakis; Constantinos J. Milios
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10461 - 10470
• a: 19.5108 ± 0.0011 Å
• b: 24.3167 ± 0.0012 Å
• c: 23.3917 ± 0.0011 Å
• α: 90°
• β: 104.115 ± 0.004°
• γ: 90°
• Cell volume: 10762.9 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No