Information card for entry 7208151

Structure parameters

• Formula: C10 H11 N2 O5 Re
• Calculated formula: C10 H11 N2 O5 Re
• SMILES: [nH]1[nH+]ccc1c1ccc(cc1)OC.[O-][Re](=O)(=O)=O
• 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: 4.9991 ± 0.0004 Å
• b: 9.5975 ± 0.0008 Å
• c: 24.98 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1198.51 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No