Information card for entry 2022845

Structure parameters

• Common name: Dimethoxypyrimidyltennimide
• Chemical name: 3,11,19,27-Tetrakis(4,6-dimethoxypyrimidin-2-yl)-3,11,19,27,33,34,35,36-\ octaazapentacyclo[27.3.1.1^5,9^.1^13,17^.1^21,25^]hexatriaconta-\ 1(33),5,7,9(36),13(35),14,16,21(34),22,24,29,31-dodecaen-\ 2,4,10,12,18,20,26,28-octone 0.167-hydrate
• Formula: C52 H40.33 N16 O16.17
• Calculated formula: C52 H40.334 N16 O16.167
• Title of publication: The unusual (syn-/anti-)2 conformation of a dimethoxypyrimidyl-based tennimide
• Authors of publication: Mocilac, Pavle; Pohl, Fabian; Gallagher, John F.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 9
• a: 18.8065 ± 0.001 Å
• b: 10.0745 ± 0.0006 Å
• c: 28.847 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5465.5 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes