Information card for entry 4115611

Structure parameters

• Formula: C176.38 H281 Ba N52 O59.5 Si8
• Calculated formula: C176.39 H270.06 Ba N52.01 O59.5 Si8
• Title of publication: Homochiral G-Quadruplexes with Ba2+ but Not with K+: The Cation Programs Enantiomeric Self-Recognition
• Authors of publication: Xiaodong Shi; James C. Fettinger; Jeffery T. Davis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 6738 - 6739
• a: 30.78 ± 0.004 Å
• b: 30.78 ± 0.004 Å
• c: 25.831 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 24473 ± 7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No