Information card for entry 7053697

Structure parameters

• Formula: C28 H38 N8 O5 S2
• Calculated formula: C28 H38 N8 O5 S2
• SMILES: S1C[C@@H]2[NH+]=C3N(CC2)CC[C@@H](N3)CSc2c(NC(=O)NCCCCCNC(=O)Nc3c1cccc3)cccc2.N(=O)(=O)[O-]
• Title of publication: Enthalpy driven nitrate complexation by guanidinium-based macrocycles
• Authors of publication: Blondeau, Pascal; Benet-Buchholz, Jordi; de Mendoza, Javier
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 736
• a: 10.857 ± 0.0015 Å
• b: 12.4706 ± 0.0016 Å
• c: 12.9263 ± 0.0016 Å
• α: 98.088 ± 0.003°
• β: 112.786 ± 0.003°
• γ: 107.966 ± 0.003°
• Cell volume: 1465.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2163
• Weighted residual factors for all reflections included in the refinement: 0.2213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No