Information card for entry 4507245

Structure parameters

• Formula: C6 H7 N5
• Calculated formula: C6 H7 N5
• SMILES: Nc1ncnc2n(C)cnc12
• Title of publication: Hoogsteen–Watson–Crick 9-Methyladenine:1-Methylthymine Complex: Charge Density Study in the Context of Crystal Engineering and Nucleic Acid Base Pairing
• Authors of publication: Jarzembska, Katarzyna N.; Goral, Anna M.; Gajda, Roman; Dominiak, Paulina M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 239
• a: 7.4877 ± 0.0005 Å
• b: 12.2678 ± 0.0006 Å
• c: 7.6797 ± 0.0005 Å
• α: 90°
• β: 112.11 ± 0.007°
• γ: 90°
• Cell volume: 653.56 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0275
• Weighted residual factors for all reflections included in the refinement: 0.0275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No