Information card for entry 2213323

Structure parameters

• Chemical name: 4,6-Dimethyl-2H-1,2,3-triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione‒4,7-phenanthroline (1/1)
• Formula: C18 H15 N7 O2
• Calculated formula: C18 H15 N7 O2
• Title of publication: 4,6-Dimethyl-2<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidine-5,7(4<i>H</i>,6<i>H</i>)-dione‒4,7-phenanthroline (1/1)
• Authors of publication: Carmen R. Maldonado; Miguel Quirós; Juan M. Salas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2727 - o2727
• a: 7.9787 ± 0.0009 Å
• b: 11.8174 ± 0.0013 Å
• c: 17.7359 ± 0.0019 Å
• α: 90°
• β: 102.674 ± 0.002°
• γ: 90°
• Cell volume: 1631.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0967
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes