Information card for entry 4122381

Structure parameters

• Formula: C12 H14 N4
• Calculated formula: C12 H14 N4
• SMILES: N(=N\c1ccccc1)\c1c(n(nc1C)C)C
• Title of publication: Arylazopyrazoles: Azoheteroarene Photoswitches Offering Quantitative Isomerization and Long Thermal Half-Lives.
• Authors of publication: Weston, Claire E.; Richardson, Robert D.; Haycock, Peter R.; White, Andrew J. P.; Fuchter, Matthew J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 11878
• a: 9.3288 ± 0.0005 Å
• b: 8.9949 ± 0.0004 Å
• c: 27.023 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2267.54 ± 0.19 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No