Information card for entry 1507500

Structure parameters

• Formula: C7 H9 N5
• Calculated formula: C7 H9 N5
• SMILES: Nc1c2ncn(c2ncn1)CC
• Title of publication: Cyanurate Mimics of Hydrogen-Bonding Patterns of Nucleic Bases: Crystal Structure of a 1:1 Molecular Complex of 9-Ethyladenine andN-Methylcyanuric Acid
• Authors of publication: Pedireddi, V. R.; Ranganathan, Anupama; Ganesh, Krishna N.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 99
• a: 8.712 ± 0.001 Å
• b: 12.524 ± 0.002 Å
• c: 8.438 ± 0.001 Å
• α: 90°
• β: 117.2 ± 0.1°
• γ: 90°
• Cell volume: 818.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections: 0.1785
• Weighted residual factors for significantly intense reflections: 0.1423
• Goodness-of-fit parameter for all reflections: 1.136
• Goodness-of-fit parameter for significantly intense reflections: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No