Information card for entry 4026644

Structure parameters

• Formula: C40 H38 N6
• Calculated formula: C40 H38 N6
• SMILES: c1(n(nc2c3ccccc3c3ccccc3c12)N(CC)CC)/C=C/c1c2c(c3ccccc3c3ccccc23)nn1N(CC)CC
• Title of publication: Phenanthrene-Fused Azo-ene-ynes: Synthesis of Dibenzo[f,h]cinnoline and Dibenzo[e,g]isoindazole Derivatives
• Authors of publication: Brian S. Young; Felix Köhler; Rainer Herges; Michael M. Haley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8483 - 8487
• a: 9.5579 ± 0.0019 Å
• b: 14.88 ± 0.003 Å
• c: 23.185 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3297.4 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No