Information card for entry 7053698

Structure parameters

• Formula: C29 H40 N8 O5 S2
• Calculated formula: C29 H40 N8 O5 S2
• 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: 12.8416 ± 0.001 Å
• b: 8.7033 ± 0.0007 Å
• c: 13.7476 ± 0.0011 Å
• α: 90°
• β: 96.649 ± 0.002°
• γ: 90°
• Cell volume: 1526.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No