Information card for entry 4317753

Structure parameters

• Formula: C16 H18 Cu2 N10 O6 S2
• Calculated formula: C16 H18 Cu2 N10 O6 S2
• SMILES: c1cccc2[n]1[Cu]13([N](=C2)N=C(NC)[S]1[Cu]12([n]4ccccc4C=[N]1N=C(NC)[S]32)ON(=O)=O)ON(=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: 7.5259 ± 0.0005 Å
• b: 8.7096 ± 0.0006 Å
• c: 9.9215 ± 0.0006 Å
• α: 72.734 ± 0.001°
• β: 86.646 ± 0.001°
• γ: 70.362 ± 0.001°
• Cell volume: 584.29 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0376
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No