Information card for entry 8102748

Structure parameters

• Formula: C16 H12 N2 S4
• Calculated formula: C16 H12 N2 S4
• SMILES: s1c2c(nc1SCCN1c3ccccc3SC1=S)cccc2
• Title of publication: Crystal structure of 1-azonia-1-(2-mercaptobenzothiazolyl)ethyl-2-thiolato-1,3-benzothiazole, C16H12N2S4
• Authors of publication: Wen-Bo Guo; Pu-Zhou Hu; Shao-Bin Miao; Bang-Tun Zhao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 469
• a: 7.5938 ± 0.0007 Å
• b: 10.0494 ± 0.0009 Å
• c: 11.567 ± 0.0011 Å
• α: 102.565 ± 0.002°
• β: 105.498 ± 0.002°
• γ: 98.481 ± 0.002°
• Cell volume: 810.17 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0817
• 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