Information card for entry 2241251

Structure parameters

• Chemical name: 1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]dodecane; 4-nitrophenol
• Formula: C19 H24 N6 O6
• Calculated formula: C19 H24 N6 O6
• SMILES: N12CCN3CN(C1)CN(C2)C3.N(=O)(=O)c1ccc(O)cc1.N(=O)(=O)c1ccc(O)cc1
• Title of publication: Crystal structure of the 1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecane (TATU)‒4-nitrophenol (1/2) adduct: the role of anomeric effect in the formation of a second hydrogen-bond interaction
• Authors of publication: Rivera, Augusto; Osorio, Héctor Jairo; Uribe, Juan Manuel; Ríos-Motta, Jaime; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1356 - 1360
• a: 5.8818 ± 0.0002 Å
• b: 11.9426 ± 0.0004 Å
• c: 28.782 ± 0.0013 Å
• α: 90°
• β: 94.252 ± 0.003°
• γ: 90°
• Cell volume: 2016.2 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes