Information card for entry 7205772

Structure parameters

• Formula: C2 H7 N3 S
• Calculated formula: C2 H7 N3 S
• Title of publication: Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Experimental charge density study of 4-methyl-3-thiosemicarbazide
• Authors of publication: Francuski, Bojana M.; Novaković, Sladjana B.; Bogdanović, Goran A.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3580
• a: 5.9666 ± 0.0002 Å
• b: 8.7396 ± 0.0002 Å
• c: 19.1354 ± 0.0006 Å
• α: 90°
• β: 92.854 ± 0.002°
• γ: 90°
• Cell volume: 996.59 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0295
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No