Information card for entry 7201400

Structure parameters

• Formula: C18 H17 N3 S
• Calculated formula: C18 H17 N3 S
• SMILES: CCNC(=S)N/N=C/c1c2ccccc2cc2ccccc12
• Title of publication: An enhanced fluorescence in a tunable face-to-face π⋯π stacking assembly directed by the H-bonding
• Authors of publication: Fu, Xiao-Fei; Yue, Yan-Feng; Guo, Rui; Li, Le-Le; Sun, Wei; Fang, Chen-Jie; Xu, Chun-Hu; Yan, Chun-Hua
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2268
• a: 20.622 ± 0.004 Å
• b: 7.3581 ± 0.0015 Å
• c: 21.626 ± 0.004 Å
• α: 90°
• β: 103.42 ± 0.03°
• γ: 90°
• Cell volume: 3191.9 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No