Information card for entry 4115282

Structure parameters

• Formula: C25 H25 N3
• Calculated formula: C25 H25 N3
• SMILES: n1n(N(CC)CC)c(c2c1ccc(c2)C)C1c2ccccc2c2ccccc12
• Title of publication: Deciphering the Mechanistic Dichotomy in the Cyclization of 1-(2-Ethynylphenyl)-3,3-dialkyltriazenes: Competition between Pericyclic and Pseudocoarctate Pathways
• Authors of publication: David B. Kimball; Timothy J. R. Weakley; Rainer Herges; Michael M. Haley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13463 - 13473
• a: 8.503 ± 0.002 Å
• b: 14.849 ± 0.002 Å
• c: 16.74 ± 0.002 Å
• α: 90°
• β: 100.59 ± 0.02°
• γ: 90°
• Cell volume: 2077.6 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections: 1.61
• Goodness-of-fit parameter for all reflections included in the refinement: 2.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No