Information card for entry 4028002

Structure parameters

• Formula: C41 H27 Br
• Calculated formula: C41 H27 Br
• SMILES: Brc1cc(cc2c3c(cc4c5c(ccc(c5ccc4c3ccc12)C)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Phenyl Groups versus tert-Butyl Groups as Solubilizing Substituents for Some [5]Phenacenes and [7]Phenacenes
• Authors of publication: Frank B. Mallory; Clelia W. Mallory; Colleen K. Regan; Rebecca J. Aspden; Annie Butler Ricks; Joy M. Racowski; Abigail I. Nash; Ahmara V. Gibbons; Patrick J. Carroll; Joseph M. Bohen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2040 - 2045
• a: 12.947 ± 0.001 Å
• b: 13.2698 ± 0.001 Å
• c: 18.1285 ± 0.0014 Å
• α: 75.764 ± 0.004°
• β: 75.34 ± 0.004°
• γ: 69.306 ± 0.004°
• Cell volume: 2776.3 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0445
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No