Information card for entry 7224568

Structure parameters

• Common name: N-methyl iminium glycoluril triflate salt
• Chemical name: aza-glycoluril
• Formula: C10 H18 F3 N5 O4 S
• Calculated formula: C10 H18 F3 N5 O4 S
• SMILES: CN1[C@H]2N(C)C(=[NH+]C)N(C)[C@H]2N(C)C1=O.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Enhanced anion binding by heteroatom replacement in bambusurils.
• Authors of publication: Solel, Ephrath; Singh, Mandeep; Reany, Ofer; Keinan, Ehud
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 13180 - 13185
• a: 6.563 ± 0.0001 Å
• b: 14.3405 ± 0.0003 Å
• c: 15.7391 ± 0.0004 Å
• α: 90°
• β: 94.225 ± 0.001°
• γ: 90°
• Cell volume: 1477.29 ± 0.05 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No