Information card for entry 8106059

Structure parameters

• Formula: C8 H13 I N4 S
• Calculated formula: C8 H13 I N4 S
• SMILES: [I-].S(/C(N)=[NH+]/N=C(c1[nH]ccc1)\C)C
• Title of publication: Crystal structure of 2-acetylpyrrole S-methylthiosemicarbazonium hydroiodide, C8H13IN4S
• Authors of publication: Wu, Hao; Kou, Kai; Liu, Shu-Yang; Wang, Yuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 1
• Pages of publication: 99 - 100
• a: 5.9563 ± 0.0004 Å
• b: 12.8592 ± 0.0008 Å
• c: 16.1795 ± 0.001 Å
• α: 90°
• β: 99.45 ± 0.001°
• γ: 90°
• Cell volume: 1222.42 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0277
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No