Information card for entry 2011828

Structure parameters

• Formula: C23 H22 N6
• Calculated formula: C23 H22 N6
• SMILES: n1(nc(c2CN3c4n(nc(c4CN(c12)C3)C)c1ccccc1)C)c1ccccc1
• Title of publication: 5,12-Dimethyl-3,10-diphenyl-1,3,4,8,10,11-hexaazatetracyclo[6.6.1.0^2,6^.0^9,13^]pentadeca-2(6),4,9(13),11-tetraene, a new Tröger's base analogue
• Authors of publication: Moreno-Fuquen, Rodolfo; Abonia, Rodrigo; Valderrama-Naranjo, Jaime; Albornoz, Andrea; Mariezcurrena, Raul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 281 - 283
• a: 11.224 ± 0.001 Å
• b: 13.65 ± 0.001 Å
• c: 14.11 ± 0.001 Å
• α: 75.27 ± 0.002°
• β: 73.07 ± 0.002°
• γ: 76.27 ± 0.002°
• Cell volume: 1968.7 ± 0.3 ų
• Cell temperature: 293 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: 0.098
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes