Information card for entry 4324233

Structure parameters

• Common name: [({ReO(Phth(Et2btu)2)}2O)2]
• Formula: C72 H96 Cl0 N16 O14 P0 Re4 S8
• Calculated formula: C72 H96 N16 O14 Re4 S8
• SMILES: C1(N=C2O[Re]34([S]=1)(=O)OC(=NC(N(CC)CC)=[S]4)c1cccc(C4=NC(N(CC)CC)=[S][Re]5(O[Re]678(OC(=NC(N(CC)CC)=[S]6)c6cccc(C9=NC(=[S][Re]%10(O3)(OC(=NC(N(CC)CC)=[S]%10)c3cccc(C(=NC(N(CC)CC)=[S]8)O7)c3)(=O)O9)N(CC)CC)c6)=O)(O4)(=O)OC(=NC(N(CC)CC)=[S]5)c3cccc2c3)c1)N(CC)CC
• 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: 16.0172 ± 0.001 Å
• b: 18.6209 ± 0.001 Å
• c: 16.0551 ± 0.001 Å
• α: 90°
• β: 117.832 ± 0.01°
• γ: 90°
• Cell volume: 4234.6 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1626
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No