Information card for entry 2207776

Structure parameters

• Chemical name: Methyl N'-cyano-N-(3-pyridinylmethyl)imidothiocarbamate
• Formula: C9 H10 N4 S
• Calculated formula: C9 H10 N4 S
• SMILES: S(C)\C(=N/C#N)NCc1cccnc1
• Title of publication: Methyl <i>N</i>'-cyano-<i>N</i>-(3-pyridylmethyl)imidothiocarbamate
• Authors of publication: Bi-Jian Lan; Peng Guo; Zhen-Guang Zou; Yin-Xiang Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o383 - o385
• a: 11.219 ± 0.002 Å
• b: 7.696 ± 0.0016 Å
• c: 11.957 ± 0.003 Å
• α: 90°
• β: 98.527 ± 0.003°
• γ: 90°
• Cell volume: 1021 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes