Information card for entry 2240814

Structure parameters

• Chemical name: 1,3,6,8-Tetraazatricyclo[4.4.1.1^3,8^]dodecane; 4-chloro-3,5-dimethylphenol
• Formula: C16 H25 Cl N4 O
• Calculated formula: C16 H25 Cl N4 O
• SMILES: N12CCN3CN(C1)CCN(C2)C3.Clc1c(cc(O)cc1C)C
• Title of publication: Crystal structure of the co-crystalline adduct 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane (TATD)‒4-chloro-3,5-dimethylphenol (1/1)
• Authors of publication: Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 737 - 740
• a: 25.6048 ± 0.0018 Å
• b: 7.5295 ± 0.0007 Å
• c: 18.2317 ± 0.0013 Å
• α: 90°
• β: 111.08 ± 0.005°
• γ: 90°
• Cell volume: 3279.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes