Information card for entry 4317755

Structure parameters

• Formula: C8 H14 N4 O4
• Calculated formula: C8 H14 N4 O4
• SMILES: o1c(nnc1NC)c1ncccc1.O.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: 12.415 ± 0.001 Å
• b: 7.1097 ± 0.0008 Å
• c: 12.763 ± 0.001 Å
• α: 90°
• β: 93.302 ± 0.002°
• γ: 90°
• Cell volume: 1124.68 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No