Information card for entry 2240145

Structure parameters

• Common name: four-layered[3.3](3,5)pyridinophane
• Chemical name: 12,30-Diazaheptacyclo[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
• Formula: C40 H46 N2
• Calculated formula: C40 H46 N2
• Title of publication: Crystal structure of a four-layered [3.3](3,5)pyridinophane
• Authors of publication: Shibahara, Masahiko; Watanabe, Motonori; Matsumoto, Taisuke; Goto, Kenta; Shinmyozu, Teruo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 447 - 450
• a: 6.1377 ± 0.0015 Å
• b: 14.643 ± 0.004 Å
• c: 17.519 ± 0.004 Å
• α: 75.619 ± 0.016°
• β: 88.369 ± 0.017°
• γ: 86.755 ± 0.017°
• Cell volume: 1522.6 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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 all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1953
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes