Information card for entry 4031312

Structure parameters

• Chemical name: 4,5-dihydrobenzo[l]acephenanthrylene
• Formula: C20 H14
• Calculated formula: C20 H14
• SMILES: c12c(cccc1)ccc1c2c2c3c(c1)CCc3ccc2
• 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: 7.7302 ± 0.0007 Å
• b: 8.0355 ± 0.0007 Å
• c: 21.3019 ± 0.0018 Å
• α: 90°
• β: 96.058 ± 0.001°
• γ: 90°
• Cell volume: 1315.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1136
• 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