Information card for entry 4317163

Structure parameters

• Formula: C70 H96 B Cl3 N8 Ni2 O3 S2
• Calculated formula: C70 H96 B Cl3 N8 Ni2 O3 S2
• SMILES: [Ni]12345[S]6[Ni]789([S]1c1c%10C[N]5(CC[N]4(CC[N]3(Cc3c6c(cc(c3)C(C)(C)C)C[N]9(CC[N]8(CC[N]7(Cc1cc(c%10)C(C)(C)C)C)C)C)C)C)C)[O]=C(O2)C(Cl)(Cl)Cl.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.OCC
• Title of publication: Dependence of the Chemical Properties of Macrocyclic [NiII2L(μ-O2CR)]+ Complexes on the Basicity of the Carboxylato Coligands (L2-= macrocyclic N6S2ligand)
• Authors of publication: Ulrike Lehmann; Julia Klingele; Vasile Lozan; Gunther Steinfeld; Marco H. Klingele; Steffen Käss; Axel Rodenstein; Berthold Kersting
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11018 - 11029
• a: 14.256 ± 0.003 Å
• b: 17.082 ± 0.003 Å
• c: 17.772 ± 0.003 Å
• α: 116.099 ± 0.003°
• β: 109.19 ± 0.003°
• γ: 94.799 ± 0.003°
• Cell volume: 3535.2 ± 1.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No