Information card for entry 8106263

Structure parameters

• Formula: C14 H22 N4 O3 S
• Calculated formula: C14 H22 N4 O3 S
• Title of publication: Crystal structure of ethyl 5-formyl-3,4-dimethylpyrrole-2-carboxylate–1-(propan-2-ylidene)thiosemicarbazide (1/1), C14H22N4O3S
• Authors of publication: Wang, Wan-Wan; Zong, Hai-Tao; Wu, Wei-Na
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 4
• Pages of publication: 689 - 690
• a: 6.9906 ± 0.0009 Å
• b: 8.0075 ± 0.0011 Å
• c: 16.057 ± 0.002 Å
• α: 81.822 ± 0.002°
• β: 89.151 ± 0.002°
• γ: 70.735 ± 0.002°
• Cell volume: 839.37 ± 0.19 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: 0.056
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No