Information card for entry 2241902

Structure parameters

• Chemical name: 1,3,6,8-Tetraazatricyclo[4.3.1.1^3,8^]undecane‒4-chlorophenol (1/2)
• Formula: C19 H24 Cl2 N4 O2
• Calculated formula: C19 H24 Cl2 N4 O2
• SMILES: Clc1ccc(O)cc1.Clc1ccc(O)cc1.N12CCN3CN(C2)CN(C1)C3
• Title of publication: Crystal structure of the 1:2 co-crystal of 1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecane (TATU) and 4-chlorophenol (1/2)
• Authors of publication: Rivera, Augusto; Rojas, Jicli José; Osorio, Héctor Jairo; Ríos-Motta, Jaime; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1648 - 1650
• a: 5.9495 ± 0.0003 Å
• b: 27.6927 ± 0.0008 Å
• c: 11.9402 ± 0.0005 Å
• α: 90°
• β: 92.585 ± 0.003°
• γ: 90°
• Cell volume: 1965.24 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes