Information card for entry 2100380

Structure parameters

• Common name: 1-formyl-3-thiosemicarbazide
• Chemical name: 1-formyl-3-thiosemicarbazide
• Formula: C2 H5 N3 O S
• Calculated formula: C2 H5 N3 O S
• SMILES: C(=S)(NNC=O)N
• Title of publication: Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study
• Authors of publication: Munshi, Parthapratim; Thakur, T. S.; Guru Row, T. N.; Desiraju, G. R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: 118 - 127
• a: 7.2339 ± 0.0005 Å
• b: 7.3703 ± 0.0005 Å
• c: 9.4771 ± 0.0007 Å
• α: 90°
• β: 98.426 ± 0.001°
• γ: 90°
• Cell volume: 499.83 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0251
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No