Information card for entry 2210709

Structure parameters

• Chemical name: (S,S)-N,N'-Bis(2-hydroxy-2-butyl)ethylenediammonium oxalate pentahydrate
• Formula: C12 H36 N2 O11
• Calculated formula: C12 H36 N2 O11
• SMILES: C([NH2+][C@@H](CC)CO)C[NH2+][C@@H](CC)CO.C(=O)([O-])C(=O)[O-].O.O.O.O.O
• Title of publication: (<i>S</i>,<i>S</i>)-<i>N</i>,<i>N</i>'-Bis(2-hydroxy-2-butyl)ethylenediammonium oxalate pentahydrate
• Authors of publication: Bai, Guo-Yi; Ning, Hui-Sen; Simpson, Jim; Qin, Xin-Ying; Li, Na
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4567 - o4568
• a: 8.2104 ± 0.0015 Å
• b: 10.3092 ± 0.0019 Å
• c: 23.771 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2012 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes