Information card for entry 7225588

Structure parameters

• Chemical name: Diethanolammonium Picrate
• Formula: C14 H22 N4 O10
• Calculated formula: C14 H24 N4 O10
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.OCC[NH+](CCCC)CCO.O
• Title of publication: Temperature-triggered Order-Disorder Phase Transition in Molecular-Ionic Material N-butyldiethanolammonium Picrate Monohydrate
• Authors of publication: Khan, Tariq; Asghar, Muhammad Adnan; sun, zhihua; ji, chengmin; li, lina; Zhao, Sangen; Luo, Junhua
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 13.5048 ± 0.0002 Å
• b: 19.1864 ± 0.0003 Å
• c: 7.0567 ± 0.0001 Å
• α: 90°
• β: 91.4 ± 0.002°
• γ: 90°
• Cell volume: 1827.91 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No