Information card for entry 4021990

Structure parameters

• Chemical name: 4-tert-butyl-3,5-bis(phenyldiazenyl)toluene
• Formula: C23 H24 N4
• Calculated formula: C23 H24 N4
• SMILES: Cc1c(cc(cc1N=Nc1ccccc1)C(C)(C)C)N=Nc1ccccc1
• Title of publication: On the Illusive Nature of o-Formylazobenzenes: Exploiting the Nucleophilicity of the Azo Group for Cyclization to Indazole Derivatives
• Authors of publication: Maike V. Peters; Ragnar S. Stoll; Richard Goddard; Gernot Buth; Stefan Hecht
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7840 - 7845
• a: 17.081 ± 0.004 Å
• b: 6.1806 ± 0.0017 Å
• c: 18.749 ± 0.005 Å
• α: 90°
• β: 104.029 ± 0.006°
• γ: 90°
• Cell volume: 1920.3 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0704
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No