Information card for entry 1520364

Structure parameters

• Formula: C16 H16 N6 O3
• Calculated formula: C16 H16 N6 O3
• SMILES: COc1ccc(cc1)c1nc(c(n2cccc2)o1)c1[nH]nnn1.OC
• Title of publication: C16H16N6O3
• Authors of publication: Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 712
• a: 11.5481 ± 0.0004 Å
• b: 8.4612 ± 0.0004 Å
• c: 16.5109 ± 0.0008 Å
• α: 90°
• β: 98.323 ± 0.003°
• γ: 90°
• Cell volume: 1596.3 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1033
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No