Information card for entry 4111584

Structure parameters

• Formula: C18 H17 N3 O
• Calculated formula: C18 H17 N3 O
• Title of publication: Variable-Temperature X-ray Crystallographic and DFT Computational Study of the NH...O/N...HO Tautomeric Competition in 1-(Arylazo)-2-naphthols. Outline of a Transiton-State Hydrogen-Bond Theory
• Authors of publication: Paola Gilli; Valerio Bertolasi; Loretta Pretto; Liudmil Antonov; Gastone Gilli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4943 - 4953
• a: 7.6125 ± 0.0001 Å
• b: 7.9679 ± 0.0001 Å
• c: 24.2654 ± 0.0005 Å
• α: 90°
• β: 98.66 ± 0.001°
• γ: 90°
• Cell volume: 1455.05 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No