Information card for entry 4030134

Structure parameters

• Formula: C35 H39 Br
• Calculated formula: C35 H39 Br
• SMILES: Brc1c2ccc3cc(c4ccc5C(=CCC(c5c4c3c2cc(c1)C(C)(C)C)C(C)(C)C)C)C(C)(C)C
• Title of publication: Discovery of Deep-Seated Skeletal Rearrangements in the Photocyclizations of Some tert-Butyl-Substituted 1,2-Diarylethylenes.
• Authors of publication: Mallory, Frank B.; Regan, Colleen K.; Bohen, Joseph M.; Mallory, Clelia W.; Bohen, Alyssa A.; Carroll, Patrick J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 8
• a: 10.211 ± 0.002 Å
• b: 24.258 ± 0.003 Å
• c: 12.287 ± 0.002 Å
• α: 90°
• β: 115.848 ± 0.003°
• γ: 90°
• Cell volume: 2739 ± 0.8 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.0868
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No