Information card for entry 2201632

Structure parameters

• Formula: C12 H30 N2 O7
• Calculated formula: C12 H30 N2 O7
• SMILES: C(CO)N(CCO)CCO.OCCN(=O)(CCO)CCO
• Title of publication: Four-centre hydrogen bonds: a triethanolamine‒triethanolamine oxide complex
• Authors of publication: Kemmitt, Tim; Gainsford, Graeme J.; Steel, Peter J.; Wikaira, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o851 - o852
• a: 12.065 ± 0.005 Å
• b: 12.065 ± 0.005 Å
• c: 9.633 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1214.4 ± 1.2 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes