Information card for entry 2209665

Structure parameters

• Chemical name: 1,9,26-Triazahexacyclo[17.6.1.1^3,7^.1^9,16^.0^10,15^.0^20,25^] pentacosa-3,5,7(26),10(15),11,13,16(27),17,19(28),20(25),21,23-dodecaene
• Formula: C25 H19 N3
• Calculated formula: C25 H19 N3
• SMILES: c1cc2nc(c1)Cn1cc(c3c1cccc3)/C=C\c1cn(C2)c2ccccc12
• Title of publication: 1,9,26-Triazahexacyclo[17.6.1.1^3,7^.1^9,16^.0^10,15^.0^20,25^]pentacosa-3,5,7(26),10(15),11,13,16(27),17,19(28),20(25),21,23-dodecaene
• Authors of publication: G. Senthil Kumar; K. Chinnakali; M. Gayatri Swaroop; P. Rajakumar; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2608 - o2610
• a: 19.9027 ± 0.0007 Å
• b: 11.3107 ± 0.0003 Å
• c: 8.7157 ± 0.0005 Å
• α: 90°
• β: 113.994 ± 0.003°
• γ: 90°
• Cell volume: 1792.48 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes