Information card for entry 2241905

Structure parameters

• Chemical name: 1,3,6,8-Tetraazatricyclo[4.3.1.1^3,8^]undecane‒4-chloro-3,5-dimethylphenol (1/2)
• Formula: C23 H32 Cl2 N4 O2
• Calculated formula: C23 H32 Cl2 N4 O2
• SMILES: N12CCN3CN(C2)CN(C1)C3.Clc1c(cc(O)cc1C)C.Clc1c(cc(O)cc1C)C
• Title of publication: Mechanochemical synthesis and crystal structure of a 1:2 co-crystal of 1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecane (TATU) and 4-chloro-3,5-dimethylphenol
• Authors of publication: Rivera, Augusto; Rojas, Jicli José; Sadat-Bernal, John; 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: 1651 - 1653
• a: 14.517 ± 0.0008 Å
• b: 7.6178 ± 0.0004 Å
• c: 22.1756 ± 0.0011 Å
• α: 90°
• β: 101.824 ± 0.004°
• γ: 90°
• Cell volume: 2400.3 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes