Information card for entry 8105365

Structure parameters

• Formula: C16 H12 N4 O2 S
• Calculated formula: C16 H12 N4 O2 S
• SMILES: s1nc2c(N(=O)=O)ccc(c2n1)C#Cc1ccc(N(C)C)cc1
• Title of publication: Crystal structure of N,N-dimethyl-4-((7-nitrobenzo[c][1,2,5]thiadiazol-4-yl)ethynyl)aniline, C16H12N4O2S
• Authors of publication: Songhua, Chen; Bin, Zhang; Xin, Chen; Yongqi, Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1019 - 1020
• a: 7.249 ± 0.002 Å
• b: 8.265 ± 0.003 Å
• c: 12.786 ± 0.004 Å
• α: 82.449 ± 0.011°
• β: 75.21 ± 0.01°
• γ: 83.977 ± 0.011°
• Cell volume: 732.2 ± 0.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0801
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation probe: sealed tube
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: x-ray
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No