Information card for entry 4031310

Structure parameters

• Chemical name: benzo[l]acephenanthrylene
• Formula: C20 H12
• Calculated formula: C20 H12
• SMILES: c12c(cccc1)ccc1c2c2c3c(c1)C=Cc3ccc2
• 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: 26.103 ± 0.019 Å
• b: 9.905 ± 0.007 Å
• c: 4.977 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1286.8 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No