Information card for entry 4123676

Structure parameters

• Formula: C36 H24
• Calculated formula: C36 H24
• SMILES: c1ccc2cc(c3cc(c4cc5c(cccc5)cc4)cc(c4ccc5ccccc5c4)c3)ccc2c1
• Title of publication: Alkenes as alkyne equivalents in radical cascades terminated by fragmentations: overcoming stereoelectronic restrictions on ring expansions for the preparation of expanded polyaromatics.
• Authors of publication: Mohamed, Rana K.; Mondal, Sayantan; Gold, Brian; Evoniuk, Christopher J.; Banerjee, Tanmay; Hanson, Kenneth; Alabugin, Igor V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 19
• Pages of publication: 6335 - 6349
• a: 7.3179 ± 0.0006 Å
• b: 23.2967 ± 0.0017 Å
• c: 14.4155 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2457.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No