Information card for entry 7249535

Structure parameters

• Formula: C5 H4 Cs N5
• Calculated formula: C5 H4 Cs N5
• Title of publication: Crystal structures of potassium and cesium salts of adenine: the role of alkali cations.
• Authors of publication: Kaur, Sarabjeet; Harvey, Jeremy; Van Meervelt, Luc; Kirschhock, Christine
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 12.7149 ± 0.0008 Å
• b: 11.1762 ± 0.0008 Å
• c: 10.8144 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1536.77 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No