Information card for entry 4029331

Structure parameters

• Formula: C39 H24 N2
• Calculated formula: C39 H24 N2
• SMILES: n1c2c(n3c1c1cc4ccccc4cc1c(c3c1ccccc1)c1ccccc1)c1ccccc1c1ccccc21
• Title of publication: Modular Assembly of Ring-Fused and π-Extended Phenanthroimidazoles via C-H Activation and Alkyne Annulation.
• Authors of publication: Zheng, Liyao; Hua, Ruimao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 3930 - 3936
• a: 8.078 ± 0.003 Å
• b: 12.824 ± 0.003 Å
• c: 13.714 ± 0.004 Å
• α: 113.32 ± 0.02°
• β: 98.37 ± 0.02°
• γ: 95.61 ± 0.03°
• Cell volume: 1271.7 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0726
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No