Information card for entry 7220700

Structure parameters

• Common name: mmimpic
• Chemical name: 1-methyl-3-butylimidazoliumpicrate
• Formula: C11 H11 N5 O7
• Calculated formula: C11 H11 N5 O7
• SMILES: [O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1n(cc[n+]1C)C
• 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: 7.3233 ± 0.0007 Å
• b: 9.6646 ± 0.0009 Å
• c: 10.3323 ± 0.0012 Å
• α: 78.588 ± 0.009°
• β: 80.835 ± 0.009°
• γ: 85.796 ± 0.008°
• Cell volume: 707.02 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 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: 0.1117
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1668
• 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: No