Information card for entry 1505689

Structure parameters

• Formula: C8 H12 Cl N3
• Calculated formula: C8 H12 Cl N3
• SMILES: [Cl-].n1(c[n+](cc1)C)CCCC#N
• Title of publication: Effect of water on the molecular structure and arrangement of nitrile-functionalized ionic liquids.
• Authors of publication: Saha, Satyen; Hamaguchi, Hiro-o
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 6
• Pages of publication: 2777 - 2781
• a: 8.745 ± 0.004 Å
• b: 10.993 ± 0.005 Å
• c: 10.41 ± 0.005 Å
• α: 90°
• β: 102.383 ± 0.002°
• γ: 90°
• Cell volume: 977.5 ± 0.8 ų
• Cell temperature: 148.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No