Information card for entry 2211512

Structure parameters

• Chemical name: (R,S)-2,2'-(Ethane-1,2-diyldiiminio)dibutan-1-ol dinitrate
• Formula: C10 H26 N4 O8
• Calculated formula: C10 H26 N4 O8
• SMILES: C(C)[C@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: (<i>R</i>,<i>S</i>)-2,2'-(Ethane-1,2-diyldiiminio)dibutan-1-ol dinitrate
• Authors of publication: Bai, Guo-Yi; Zhang, Chen-Fang; Simpson, Jim; Ning, Hui-Sen; Peng, Hong-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5580 - o5581
• a: 23.35 ± 0.005 Å
• b: 5.5367 ± 0.0011 Å
• c: 13.167 ± 0.003 Å
• α: 90°
• β: 99.03 ± 0.03°
• γ: 90°
• Cell volume: 1681.2 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes