Information card for entry 8106854

Structure parameters

• Formula: C5 H3 N O4 S
• Calculated formula: C5 H3 N O4 S
• Title of publication: Crystal structure of 4-nitro-thiophene-2-carboxylic acid, a structure with a Z′ = 4, C5H3NO4S
• Authors of publication: Zhang, Tian; Jia, Yuan-Yuan; Sun, Xiao-Ling
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 295 - 297
• a: 11.7169 ± 0.0018 Å
• b: 8.2671 ± 0.0012 Å
• c: 28.478 ± 0.004 Å
• α: 90°
• β: 93.396 ± 0.002°
• γ: 90°
• Cell volume: 2753.7 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No