Information card for entry 2239511

Structure parameters

• Chemical name: Heptacyclo[21.13.1.1^5,19^.1^6,18^.1^10,14^.1^24,36^.1^28,32^]dotetraconta-1(37),5(40),6(41),10(42),11,13,18,23,28,30,32(39),36(38)-dodecaene‒ethenetetracarbonitrile (1/2)
• Formula: C54 H48 N8
• Calculated formula: C54 H48 N8
• Title of publication: Four-layered [3.3]metacyclophane with ethenetetracarbonitrile
• Authors of publication: Shibahara, Masahiko; Watanabe, Motonori; Goto, Kenta; Shinmyozu, Teruo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o625 - o626
• a: 9.563 ± 0.003 Å
• b: 10.101 ± 0.004 Å
• c: 11.679 ± 0.004 Å
• α: 96.365 ± 0.014°
• β: 99.134 ± 0.013°
• γ: 107.683 ± 0.013°
• Cell volume: 1045.9 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes