Information card for entry 4500587

Structure parameters

• Formula: C11 H13 N5
• Calculated formula: C11 H13 N5
• SMILES: n1(c2ncnc(N)c2nc1)CCCCC#C
• 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: 8.271 ± 0.001 Å
• b: 11.522 ± 0.001 Å
• c: 12.058 ± 0.001 Å
• α: 101.27 ± 0.01°
• β: 96.38 ± 0.01°
• γ: 100.33 ± 0.01°
• Cell volume: 1095.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2802
• Weighted residual factors for all reflections included in the refinement: 0.2915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No