Information card for entry 7057141

Structure parameters

• Chemical name: 5-methyl-2-(1,2,4-triazol-3-yliminomethyl)phenol
• Formula: C10 H10 N4 O
• Calculated formula: C10 H10 N4 O
• Title of publication: Designing model imino bifunctional chelators for radiopharmaceuticals ‒ in vitro antitumor activity, photoluminescence and structural analysis
• Authors of publication: Brink, Alice; Kroon, Robin E.; Visser, Hendrik G.; van Rensburg, Constance E. J.; Roodt, Andreas
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 7
• Pages of publication: 5193
• a: 21.079 ± 0.003 Å
• b: 4.4677 ± 0.0005 Å
• c: 10.0801 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 949.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No