Information card for entry 4500588

Structure parameters

• Formula: C21 H37 N5
• Calculated formula: C21 H37 N5
• SMILES: n1(cnc2c(ncnc12)N)CCCCCCCCCCCCCCCC
• Title of publication: Alkynyl and Phosphonyl Substituted Nucleobases: A Case of Thermally Induced Conformational Polymorphism
• Authors of publication: Kumara Swamy, K. C.; Allu, Srinivasarao; Srinivas, Venu; Balaraman, E.; Kumar, K. V. P. Pavan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2302
• a: 22.836 ± 0.003 Å
• b: 8.177 ± 0.001 Å
• c: 11.577 ± 0.001 Å
• α: 90°
• β: 94.29 ± 0.002°
• γ: 90°
• Cell volume: 2155.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1173
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No