Information card for entry 7105610

Structure parameters

• Formula: C6 H9 Cl N6
• Calculated formula: C6 H9 Cl N6
• SMILES: [Cl-].n1(C)c[n+](cc1)Cc1[nH]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: 29.128 ± 0.005 Å
• b: 5.2371 ± 0.0009 Å
• c: 12.583 ± 0.002 Å
• α: 90°
• β: 103.339 ± 0.003°
• γ: 90°
• Cell volume: 1867.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No