Information card for entry 2102033

Structure parameters

• Chemical name: 3,6,9,16,19,22-Hexa-azatricyclo[22.2.2.211,14]triconta-1(26),11(29), 12,14(30),24,27-hexaene ‒ 4,4'-Biphenol ‒Water (1/3/2)
• Formula: C60 H72 N6 O8
• Calculated formula: C60 H71.9996 N6 O8
• Title of publication: 3,6,9,16,19,22-Hexaazatricyclo[22.2.2.2^11,14^]triconta-1(26),11(29),12,14(30),24,27-hexaene, C~24~H~38~N~6~, as a building block in supramolecular chemistry: structures in two and three dimensions
• Authors of publication: Glidewell, Christopher; Ferguson, George; Lough, Alan J.; Gregson, Richard M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 287 - 298
• a: 12.3442 ± 0.0004 Å
• b: 7.6496 ± 0.0003 Å
• c: 29.1745 ± 0.0009 Å
• α: 90°
• β: 110.686 ± 0.002°
• γ: 90°
• Cell volume: 2577.29 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No