Information card for entry 1518610

Structure parameters

• Formula: C20 H14
• Calculated formula: C20 H14
• SMILES: c1(cccc2cc3ccccc3cc12)c1ccccc1
• Title of publication: C‒H arylation of triphenylene, naphthalene and related arenes using Pd/C
• Authors of publication: Collins, Karl D.; Honeker, Roman; Vásquez-Céspedes, Suhelen; Tang, Dan-Tam D.; Glorius, Frank
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 1816
• a: 9.6321 ± 0.0001 Å
• b: 11.0943 ± 0.0001 Å
• c: 14.7022 ± 0.0001 Å
• α: 67.862 ± 0.001°
• β: 79.883 ± 0.001°
• γ: 69.219 ± 0.001°
• Cell volume: 1359 ± 0.02 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No