Information card for entry 2201805

Structure parameters

• Common name: 18-crown-6-potassium hydrogen bis(2,4-dinitrophenolate)
• Chemical name: 1,4,7,10,13,16-Hexaoxacyclooctadecane-potassium hydrogen bis(2,4-dinitrophenolate)
• Formula: C24 H31 K N4 O16
• Calculated formula: C24 H31 K N4 O16
• SMILES: c1(O)c(cc(cc1)N(=O)=O)N(=O)=[O][K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[O]=N(=O)c1cc(ccc1([O-]))N(=O)=O
• Title of publication: (18-Crown-6-κ^6^<i>O</i>)potassium 2,4-dinitrophenolate 2,4-dinitrophenol
• Authors of publication: Barnes, John C.; Weakley, Timothy J.R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: m160 - m161
• a: 7.4869 ± 0.0007 Å
• b: 10.3156 ± 0.0018 Å
• c: 10.6773 ± 0.0018 Å
• α: 83.634 ± 0.0014°
• β: 69.484 ± 0.0011°
• γ: 85.083 ± 0.0011°
• Cell volume: 766.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1071
• 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