Information card for entry 2237758

Structure parameters

• Chemical name: 3-Nitrophenol–1,3,5-triazine-2,4,6-triamine (2/1)
• Formula: C15 H16 N8 O6
• Calculated formula: C15 H16 N8 O6
• SMILES: c1(cc(ccc1)O)N(=O)=O.c1(nc(nc(n1)N)N)N.c1(cccc(c1)O)N(=O)=O
• Title of publication: 3-Nitrophenol–1,3,5-triazine-2,4,6-triamine (2/1)
• Authors of publication: Sangeetha, V.; Kanagathara, N.; Chakkaravarthi, G.; Marchewka, M.K.; Anbalagan, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o827
• a: 15.515 ± 0.0006 Å
• b: 12.9137 ± 0.0006 Å
• c: 17.8323 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3572.8 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes