Information card for entry 2234342

Structure parameters

• Common name: Alloxan-5-thiosemicarbazone
• Chemical name: 1-(2,4,6-Trioxo-1,3-diazinan-5-ylidene)thiosemicarbazide
• Formula: C5 H5 N5 O3 S
• Calculated formula: C5 H5 N5 O3 S
• SMILES: S=C(N)N/N=C\1C(=O)NC(=O)NC1=O
• Title of publication: 1-(2,4,6-Trioxo-1,3-diazinan-5-ylidene)thiosemicarbazide
• Authors of publication: Bittencourt, Viviane C. D.; Gervini, Vanessa Carratu; Bresolin, Leandro; Locatelli, Aline; de Oliveira, Adriano Bof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1187
• a: 10.6415 ± 0.0008 Å
• b: 7.337 ± 0.0006 Å
• c: 11.16 ± 0.001 Å
• α: 90°
• β: 107.38 ± 0.005°
• γ: 90°
• Cell volume: 831.55 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1435
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes