Information card for entry 7054499

Structure parameters

• Formula: C17 H19 F I3 N3 O3
• Calculated formula: C17 H19 F I3 N3 O3
• SMILES: C(=O)(c1c(=O)c2cc(c(cc2n(c1)C1CC1)N1CC[NH2+]CC1)F)O.I[I-]I
• Title of publication: Mechanism and application of halogen bond induced fluorescence enhancement and iodine molecule cleavage in solution
• Authors of publication: Zou, Wen-Sheng; Lin, Sen; Li, Jia-Yuan; Wei, Hong-Qing; Zhang, Xiao-Qin; Shen, Dong-Xu; Qiao, Jun-Qin; Lian, Hong-Zhen; Xie, Dai-Qian; Ge, Xin
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 262
• a: 8.1001 ± 0.0007 Å
• b: 9.6437 ± 0.0008 Å
• c: 13.9228 ± 0.0012 Å
• α: 87.481 ± 0.001°
• β: 77.694 ± 0.002°
• γ: 77.279 ± 0.001°
• Cell volume: 1036.5 ± 0.15 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No