Information card for entry 2211565

Structure parameters

• Chemical name: Bis[(4-acetamidophenoxy-2-hydroxylpropyl)isopropylammonium] succinate dihydrate
• Formula: C32 H54 N4 O12
• Calculated formula: C32 H54 N4 O12
• SMILES: C(=O)(Cc1ccc(cc1)OCC(O)C[NH2+]C(C)C)N.[O-]C(=O)CCC(=O)[O-].O.C(=O)(Cc1ccc(cc1)OCC(O)C[NH2+]C(C)C)N.O
• Title of publication: Bis[(4-acetamidophenoxy-2-hydroxypropyl)isopropylammonium] succinate dihydrate
• Authors of publication: Cai, Jiwen; Liu, Peng-De; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5532 - o5533
• a: 11.677 ± 0.002 Å
• b: 9.377 ± 0.001 Å
• c: 17.225 ± 0.002 Å
• α: 90°
• β: 106.682 ± 0.003°
• γ: 90°
• Cell volume: 1806.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0858
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes