Information card for entry 7220701

Structure parameters

• Common name: pmimpic
• Chemical name: 1-Propyl-3-methylimidazoliumpicrate
• Formula: C13 H15 N5 O7
• Calculated formula: C13 H15 N5 O7
• SMILES: n1(c[n+](cc1)C)CCC.O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-]
• Title of publication: Significance of weak interactions in imidazolium picrate ionic liquids: spectroscopic and theoretical studies for molecular level understanding.
• Authors of publication: Panja, Sumit Kumar; Dwivedi, Nidhi; Noothalapati, Hemanth; Shigeto, Shinsuke; Sikder, A. K.; Saha, Abhijit; Sunkari, Sailaja S.; Saha, Satyen
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 27
• Pages of publication: 18167 - 18177
• a: 6.6831 ± 0.0007 Å
• b: 10.6065 ± 0.001 Å
• c: 11.8839 ± 0.0009 Å
• α: 73.513 ± 0.007°
• β: 87.771 ± 0.007°
• γ: 75.787 ± 0.008°
• Cell volume: 782.59 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.1449
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1329
• 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: No