Information card for entry 7208149

Structure parameters

• Formula: C10 H11 Cl N2 O
• Calculated formula: C10 H11 Cl N2 O
• SMILES: [Cl-].[nH]1[nH+]c(cc1)c1ccc(OC)cc1
• Title of publication: Pyrazolium salts as a new class of ionic liquid crystals
• Authors of publication: Sánchez, Ignacio; Campo, José Antonio; Heras, José Vicente; Rosario Torres, M.; Cano, Mercedes
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 26
• Pages of publication: 13239
• a: 11.9981 ± 0.0019 Å
• b: 7.3161 ± 0.0012 Å
• c: 23.079 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2025.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.135
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No