Information card for entry 4031311

Structure parameters

• Chemical name: 5-methylbenzo[c]phenanthrene
• Formula: C19 H14
• Calculated formula: C19 H14
• SMILES: c1(cc2ccc3ccccc3c2c2ccccc12)C
• Title of publication: Modular, Metal-Catalyzed Cycloisomerization Approach to Angularly Fused Polycyclic Aromatic Hydrocarbons and Their Oxidized Derivatives.
• Authors of publication: Thomson, Paul F.; Parrish, Damon; Pradhan, Padmanava; Lakshman, Mahesh K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7435 - 7446
• a: 5.8248 ± 0.0002 Å
• b: 14.0599 ± 0.0004 Å
• c: 14.9651 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1225.58 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No