Information card for entry 2209948

Structure parameters

• Chemical name: 1,9-Diazaoctacyclo[22.6.1.1^3,7^.1^9,16^.2^18,31^.0^10,15^.2^21,16^.0^24,29^] tetratriaconta-3,5,7(30),10(15),11,13,16(31),17,19,21,23(36),24(29), 25,27,32,34-hexadecaene
• Formula: C34 H24 N2
• Calculated formula: C34 H24 N2
• SMILES: n12c3ccccc3c3cc(ccc13)C=Cc1cc3c(n(c4c3cccc4)Cc3cccc(c3)C2)cc1
• Title of publication: 1,9-Diazaoctacyclo[22.6.1.1^3,7^.1^9,16^.2^18,31^.0^10,15^.2^21,16^.0^24,29^]tetratriaconta-3,5,7(30),10(15),11,13,16(31),17,19,21,23(36),24(29),25,27,32,34-hexadecaene
• Authors of publication: G. Senthil Kumar; K. Chinnakali; K. Sekar; P. Rajakumar; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3455 - o3456
• a: 20.1137 ± 0.001 Å
• b: 11.5719 ± 0.0006 Å
• c: 10.0137 ± 0.0005 Å
• α: 90°
• β: 91.35 ± 0.003°
• γ: 90°
• Cell volume: 2330.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1306
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes