Information card for entry 4027683

Structure parameters

• Formula: C60 H80 N4 O28 S4
• Calculated formula: C60 H80 N4 O28 S4
• Title of publication: High Affinity Crown Ether Complexes in Water: Thermodynamic Analysis, Evidence of Crystallography and Binding of NAD+
• Authors of publication: Ling Chen; Heng-Yi Zhang; Yu Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9766 - 9773
• a: 14.067 ± 0.003 Å
• b: 31.391 ± 0.006 Å
• c: 14.279 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6305 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No