Information card for entry 4022416

Structure parameters

• Common name: 21a
• Formula: C40 H36
• Calculated formula: C40 H36
• SMILES: C(=C[C@@H]1C(c2ccccc2)(c2ccccc2)[C@@]1(C=C(C)C)Cc1ccccc1)(c1ccccc1)c1ccccc1.C(=C[C@H]1C(c2ccccc2)(c2ccccc2)[C@]1(C=C(C)C)Cc1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Regioselectivity of the Tri-π-methane Rearrangement: Mechanistic and Exploratory Organic Photochemistry
• Authors of publication: Howard E. Zimmerman; Tibor Novak
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 5056 - 5066
• a: 10.4077 ± 0.0009 Å
• b: 11.081 ± 0.001 Å
• c: 14.0291 ± 0.0012 Å
• α: 102.376 ± 0.002°
• β: 106.899 ± 0.002°
• γ: 97.251 ± 0.002°
• Cell volume: 1481 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No