Information card for entry 2242855

Structure parameters

• Chemical name: 2,4,6,8-Tetrakis(3,5-di-<i>tert</i>-butylphenoxy)pyrimido[5,4-<i>d</i>]pyrimidine
• Formula: C62 H84 N4 O4
• Calculated formula: C62 H84 N4 O4
• Title of publication: Synthesis and crystal structure of 2,4,6,8-tetrakis(3,5-di-<i>tert</i>-butylphenoxy)pyrimido[5,4-<i>d</i>]pyrimidine: expansion of the Piedfort concept
• Authors of publication: Gall, James H.; MacNicol, David D.; MacSween, Ross; Frampton, Christopher S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 383 - 387
• a: 18.48641 ± 0.00017 Å
• b: 15.8431 ± 0.00014 Å
• c: 39.4611 ± 0.0004 Å
• α: 90°
• β: 93.0666 ± 0.0008°
• γ: 90°
• Cell volume: 11540.9 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes