Information card for entry 7053696

Structure parameters

• Formula: C27 H36 N8 O5.08 S2
• Calculated formula: C27 H36 N8 O5.08333 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: 9.1246 ± 0.001 Å
• b: 20.319 ± 0.002 Å
• c: 47.951 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8890.2 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No