Information card for entry 2235550

Structure parameters

• Chemical name: 4-Nitrophenol–2,4,6-triamino-1,3,5-triazine–water (2/1/1)
• Formula: C15 H18 N8 O7
• Calculated formula: C15 H18 N8 O7
• SMILES: c1(ccc(cc1)O)N(=O)=O.c1(ccc(cc1)O)N(=O)=O.c1(nc(nc(n1)N)N)N.O
• Title of publication: 4-Nitrophenol–2,4,6-triamino-1,3,5-triazine–water (2/1/1)
• Authors of publication: Kanagathara, N.; Chakkaravarthi, G.; Marchewka, M. K.; Gunasekaran, S.; Anbalagan, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2286
• a: 7.123 ± 0.005 Å
• b: 10.577 ± 0.004 Å
• c: 13.68 ± 0.005 Å
• α: 68.256 ± 0.005°
• β: 88.772 ± 0.006°
• γ: 76.604 ± 0.005°
• Cell volume: 928.9 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1224
• 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