Information card for entry 4022417

Structure parameters

• Common name: 25
• Formula: C52 H38 N2
• Calculated formula: C52 H38 N2
• 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: 21.146 ± 0.003 Å
• b: 17.623 ± 0.003 Å
• c: 10.657 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3971.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No