Information card for entry 2223884

Structure parameters

• Common name: 1-(2-methyl-5-nitrophenyl)guanidinium picrate
• Chemical name: 1-(2-methyl-5-nitrophenyl)guanidinium 2,4,6-trinitrophenolate
• Formula: C14 H13 N7 O9
• Calculated formula: C14 H13 N7 O9
• SMILES: O=N(=O)c1cc(NC(=[NH2+])N)c(cc1)C.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: 1-(2-Methyl-5-nitrophenyl)guanidinium picrate
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Swamy, M. T.; Yathirajan, H. S.; Ramesha, A. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2788 - o2789
• a: 7.1318 ± 0.001 Å
• b: 10.6239 ± 0.0013 Å
• c: 11.9564 ± 0.0013 Å
• α: 84.257 ± 0.01°
• β: 74.497 ± 0.011°
• γ: 77.559 ± 0.011°
• Cell volume: 851.58 ± 0.19 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes