Information card for entry 4027684

Structure parameters

• Formula: C66 H106 N4 O35.72 S4
• Calculated formula: C65.98 H76 N4 O35.72 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: 15.794 ± 0.006 Å
• b: 17.349 ± 0.006 Å
• c: 17.438 ± 0.007 Å
• α: 110.905 ± 0.001°
• β: 113.174 ± 0.006°
• γ: 97.646 ± 0.004°
• Cell volume: 3890 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No