Information card for entry 2209933

Structure parameters

• Chemical name: (S,S)-2,2'-(Ethane-1,2-diyldiiminio)dibutan-1-ol dinitrate
• Formula: C10 H26 N4 O8
• Calculated formula: C10 H26 N4 O8
• SMILES: OC[C@@H]([NH2+]CC[NH2+][C@H](CO)CC)CC.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: (S,<i>S</i>)-2,2'-(Ethane-1,2-diyldiiminio)dibutan-1-ol dinitrate
• Authors of publication: Bai, Guo-Yi; Ning, Hui-Sen; Zhang, Yue-Cheng; Zeng, Tao; Li, Jiang-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3364 - o3365
• a: 8.769 ± 0.003 Å
• b: 9.598 ± 0.004 Å
• c: 9.583 ± 0.004 Å
• α: 90°
• β: 97.829 ± 0.006°
• γ: 90°
• Cell volume: 799 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes