Information card for entry 4317754

Structure parameters

• Formula: C16 H28 Cu2 N8 O16 S2
• Calculated formula: C16 H28 Cu2 N8 O16 S2
• SMILES: c1[n]2c(c3n4[Cu]2([OH2])(OS(=O)(=O)[O-])([n]2c(NC)oc5c6cccc[n]6[Cu](n25)([n]4c(o3)NC)([OH2])([OH2])OS(=O)(=O)[O-])[OH2])ccc1.O.O
• Title of publication: Evidence of Desulfurization in the Oxidative Cyclization of Thiosemicarbazones. Conversion to 1,3,4-Oxadiazole Derivatives
• Authors of publication: Patricia Gómez-Saiz; Javier García-Tojal; Miguel A. Maestro; Francisco J. Arnaiz; Teófilo Rojo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1345 - 1347
• a: 8.4426 ± 0.0005 Å
• b: 13.1063 ± 0.0008 Å
• c: 12.7657 ± 0.0008 Å
• α: 90°
• β: 91.28 ± 0.001°
• γ: 90°
• Cell volume: 1412.19 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No