Information card for entry 4511264

Structure parameters

• Formula: C5 H6 N6
• Calculated formula: C5 H6 N6
• SMILES: n1c(N)c2nc[nH]c2nc1N
• Title of publication: Solvent Dependent Structures of Hydrogen-Bonded Organic Frameworks of 2,6-Diaminopurine
• Authors of publication: Li, Peng; Alduhaish, Osamah; Arman, Hadi D.; Wang, Hailong; Alfooty, Khalid; Chen, Banglin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3634
• a: 18.711 ± 0.003 Å
• b: 18.711 ± 0.003 Å
• c: 10.843 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3287.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2186
• Weighted residual factors for all reflections included in the refinement: 0.2337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No