Information card for entry 7051369

Structure parameters

• Formula: C26 H20 N6
• Calculated formula: C26 H20 N6
• SMILES: C(C(=NN=Cc1ncccc1)c1ccccc1)(=NN=Cc1ccccn1)c1ccccc1
• Title of publication: Metal-assisted electrocyclic reaction in a CN‒NC‒CN system
• Authors of publication: Pal, Pankaj K.; Chowdhury, Shubhamoy; Drew, Michael G. B.; Datta, Dipankar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 12
• Pages of publication: 931
• a: 10.404 ± 0.014 Å
• b: 18.94 ± 0.02 Å
• c: 11.673 ± 0.014 Å
• α: 90°
• β: 105.8 ± 0.01°
• γ: 90°
• Cell volume: 2213 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1218
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No