Information card for entry 7105608

Structure parameters

• Formula: C5 H10 N7 Na O2
• Calculated formula: C5 H10 N7 Na O2
• SMILES: [Na+].O.O.n1cn(nc1)CCc1[n-]nnn1
• Title of publication: A general design platform for ionic liquid ions based on bridged multi-heterocycles with flexible symmetry and charge
• Authors of publication: Drab, David M.; Shamshina, Julia L.; Smiglak, Marcin; Hines, C. Corey; Cordes, David B.; Rogers, Robin D.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 3544
• a: 7.0435 ± 0.0008 Å
• b: 8.286 ± 0.0009 Å
• c: 8.5121 ± 0.001 Å
• α: 91.35 ± 0.002°
• β: 91.457 ± 0.002°
• γ: 105.267 ± 0.002°
• Cell volume: 478.86 ± 0.09 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 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: 0.0359
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No