Information card for entry 4324232

Structure parameters

• Common name: [ReO(Ome){phth(Bu2tu)2}]
• Formula: C54 H80 N8 O8 Re2 S4
• Calculated formula: C54 H80 N8 O8 Re2 S4
• SMILES: C1(N=C2O[Re]3([S]=1)([OH]C)([S]=C(N=C(O3)c1cc(C3=NC(N(CC(C)C)CC(C)C)=[S][Re]4(O3)(=O)(OC(=NC(=[S]4)N(CC(C)C)CC(C)C)c3cc2ccc3)[OH]C)ccc1)N(CC(C)C)CC(C)C)=O)N(CC(C)C)CC(C)C
• Title of publication: Bipodal Acylthiourea Ligands as Building Blocks for Bi-, Tetra-, and Polynuclear Oxorhenium(V) Complexes
• Authors of publication: Hung Huy Nguyen; Pham Chien Thang; Axel Rodenstein; Reinhard Kirmse; Ulrich Abram
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 590 - 596
• a: 9.2187 ± 0.001 Å
• b: 10.3465 ± 0.001 Å
• c: 18.489 ± 0.002 Å
• α: 76.888 ± 0.01°
• β: 83.197 ± 0.01°
• γ: 64.152 ± 0.01°
• Cell volume: 1545.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No