Information card for entry 1562117

Structure parameters

• Formula: C20 H24 Cl N5 O5.5
• Calculated formula: C20 H24 Cl N5 O5.5
• Title of publication: Anion mediated, tunable isoguanosine self-assemblies: decoding the conformation influence and solvent effects.
• Authors of publication: Liu, Mengjia; He, Ying; Shan, Chuan; Wojtas, Lukasz; Ghiviriga, Ion; Fathalla, Omar; Yan, Yu; Li, Xiaopeng; Shi, Xiaodong
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 7569 - 7574
• a: 9.0849 ± 0.0004 Å
• b: 21.33 ± 0.001 Å
• c: 23.003 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4457.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0276
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No