Information card for entry 2240569

Structure parameters

• Chemical name: 1,3,6,8-Tetraazatricyclo[4.4.1.1^3,8^]dodecane‒4-bromophenol (2/1)
• Formula: C20 H26 Br2 N4 O2
• Calculated formula: C20 H26 Br2 N4 O2
• Title of publication: Crystal structure of the co-crystalline adduct 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane (TATD)‒4-bromophenol (1/2)
• Authors of publication: Rivera, Augusto; Uribe, Juan Manuel; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 463 - 465
• a: 20.693 ± 0.002 Å
• b: 21.7954 ± 0.0018 Å
• c: 9.4649 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4268.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes