Information card for entry 2208597

Structure parameters

• Chemical name: [2-Hydroxy-1,1-bis(hydroxymethyl)ethyl]bis(2-hydroxyethyl)ammonium 4-nitrobenzoate monohydrate
• Formula: C15 H26 N2 O10
• Calculated formula: C15 H26 N2 O10
• SMILES: OCC([NH+](CCO)CCO)(CO)CO.[O-]C(=O)c1ccc(N(=O)=O)cc1.O
• Title of publication: [2-Hydroxy-1,1-bis(hydroxymethyl)ethyl]bis(2-hydroxyethyl)ammonium 4-nitrobenzoate monohydrate
• Authors of publication: Xin-Gen Hu; Hui-Min Zhang; Bing Tu; Ying-Ying Fang; Zhi-Min Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1276 - o1278
• a: 6.5419 ± 0.0006 Å
• b: 11.5935 ± 0.001 Å
• c: 13.4632 ± 0.0012 Å
• α: 67.29 ± 0.002°
• β: 77.302 ± 0.002°
• γ: 82.612 ± 0.002°
• Cell volume: 917.81 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes