Information card for entry 2240820

Structure parameters

• Chemical name: 1,10-Phenanthrolin-1-ium 3-hydroxy-2,4,6-trinitrophenolate
• Formula: C18 H11 N5 O8
• Calculated formula: C18 H11 N5 O8
• SMILES: c1ccc2ccc3cccnc3c2[nH+]1.c1(cc(c(c(c1[O-])N(=O)=O)O)N(=O)=O)N(=O)=O
• Title of publication: Crystal structure of 1,10-phenanthrolinium 3-hydroxy-2,4,6-trinitrophenolate
• Authors of publication: Muthulakshmi, Selvarasu; Kalaivani, Doraisamyraja
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 783 - 785
• a: 10.0984 ± 0.0007 Å
• b: 19.0072 ± 0.0014 Å
• c: 10.5124 ± 0.0007 Å
• α: 90°
• β: 118.419 ± 0.002°
• γ: 90°
• Cell volume: 1774.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0812
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes