Information card for entry 2311489

Structure parameters

• Chemical name: 1,3,6,8-Tetraazatricyclo[4.4.1.1^3,8^]dodecane‒4-iodophenol (1/2)
• Formula: C20 H26 I2 N4 O2
• Calculated formula: C20 H26 I2 N4 O2
• Title of publication: Crystal structure of the co-crystalline adduct 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1^3,8]dodecane (TATD)-4-iodo-phenol (1/2): supra-molecular assembly mediated by halogen and hydrogen bonding.
• Authors of publication: Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1692 - 1695
• a: 20.8869 ± 0.0016 Å
• b: 22.4197 ± 0.0013 Å
• c: 9.6352 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4512 ± 0.5 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: 0.025
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No