Information card for entry 4512604

Structure parameters

• Common name: [C1C12triaz]Br
• Formula: C15 H30 Br N3
• Calculated formula: C15 H30 Br N3
• SMILES: n1(n[n+](cc1)CCCCCCCCCCCC)C.[Br-]
• Title of publication: Influence of the Counteranion on the Ability of 1-Dodecyl-3-methyltriazolium Ionic Liquids to Form Mesophases
• Authors of publication: Stappert, Kathrin; Ünal, Derya; Spielberg, Eike T.; Mudring, Anja-Verena
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 752
• a: 5.4934 ± 0.0017 Å
• b: 8.7114 ± 0.0015 Å
• c: 19.501 ± 0.005 Å
• α: 78.91 ± 0.02°
• β: 85.39 ± 0.03°
• γ: 84.046 ± 0.017°
• Cell volume: 909.1 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No