Information card for entry 8105669

Structure parameters

• Formula: C8 H9 N O3 S
• Calculated formula: C8 H9 N O3 S
• Title of publication: Crystal structure of 2-((4-nitrophenyl)thio)ethan-1-ol, C8H9NO3S
• Authors of publication: Lv, Mu-Xuan; Bian, Lin-Yan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 429 - 430
• a: 6.984 ± 0.004 Å
• b: 7.494 ± 0.004 Å
• c: 9.174 ± 0.005 Å
• α: 97.249 ± 0.009°
• β: 95.155 ± 0.008°
• γ: 108.515 ± 0.008°
• Cell volume: 447.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No