Information card for entry 4065262

Structure parameters

• Formula: C14 H21 F4 N3 O3 S
• Calculated formula: C14 H21 F4 N3 O3 S
• SMILES: C(NC(C)C)(NC(C)C)=[NH+]c1ccc(cc1)F.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: One-Pot Synthesis and Unpredicted Hydrogen Bonds of the Guanidinium Triflates from Readily Available Amines, Carbodiimides, and Zn(OTf)2
• Authors of publication: Li, Dongzhen; Wang, Yang; Zhang, Wen-Xiong; Zhang, Shaoguang; Guang, Jie; Xi, Zhenfeng
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 19
• Pages of publication: 5278
• a: 9.1088 ± 0.0018 Å
• b: 10.016 ± 0.002 Å
• c: 11.801 ± 0.002 Å
• α: 76.98 ± 0.03°
• β: 76.48 ± 0.03°
• γ: 69.03 ± 0.03°
• Cell volume: 965.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2124
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.2833
• Weighted residual factors for all reflections included in the refinement: 0.3183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No