Information card for entry 1512679

Structure parameters

• Chemical name: Methyl 4-(3-(2-hydroxyphenyl)-5-(2-((4-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)benzyl)oxy)phenyl)-1H-1,2,4-triazol-1-yl)benzoate
• Formula: C35 H34 B N3 O6
• Calculated formula: C35 H34 B N3 O6
• SMILES: c1(nc(nn1c1ccc(cc1)C(=O)OC)c1ccccc1O)c1ccccc1OCc1ccc(cc1)B1OC(C)(C)C(O1)(C)C
• Title of publication: A boronate prochelator built on a triazole framework for peroxide-triggered tridentate metal binding
• Authors of publication: Filip Kielar; Qin Wang; Paul D. Boyle; Katherine J. Franz
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 393
• Pages of publication: 294 - 303
• a: 8.704 ± 0.003 Å
• b: 13.004 ± 0.005 Å
• c: 14.806 ± 0.004 Å
• α: 70.487 ± 0.011°
• β: 77.924 ± 0.008°
• γ: 85.695 ± 0.015°
• Cell volume: 1544.6 ± 0.9 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No