Information card for entry 4312537

Structure parameters

• Chemical name: 1-(4-[N-Tert-butyl-N-aminoxyl]phenyl)-1,2,4-triazole
• Formula: C12 H15 N4 O
• Calculated formula: C12 H15 N4 O
• SMILES: O=[N](c1ccc(n2ncnc2)cc1)C(C)(C)C
• Title of publication: Coordination Complexes of 1-(4-[N-tert-Butyl-N-aminoxyl]phenyl)-1H-1,2,4-triazole with Paramagnetic Transition Metal Dications
• Authors of publication: Lora M. Field; Paul M. Lahti
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7447 - 7454
• a: 9.3166 ± 0.0003 Å
• b: 11.3665 ± 0.0003 Å
• c: 12.5368 ± 0.0005 Å
• α: 81.396 ± 0.0011°
• β: 71.762 ± 0.0013°
• γ: 74.5698 ± 0.001°
• Cell volume: 1212.27 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No