Information card for entry 7017001

Structure parameters

• Chemical name: 2,4-di-tert-butyl-6-(5-methyl-1H-pyrazol-3-yl)phenol
• Formula: C18 H26 N2 O
• Calculated formula: C18 H26 N2 O
• SMILES: Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)c1n[nH]c(c1)C
• Title of publication: Phenolate and phenoxyl radical complexes of Cu(ii) and Co(iii), bearing a new redox active N,O-phenol-pyrazole ligand.
• Authors of publication: Zats, Galina M.; Arora, Himanshu; Lavi, Ronit; Yufit, Dmitry; Benisvy, Laurent
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 41
• Pages of publication: 10889 - 10896
• a: 18.0338 ± 0.0006 Å
• b: 10.0401 ± 0.0003 Å
• c: 27.4941 ± 0.0009 Å
• α: 90°
• β: 92.412 ± 0.01°
• γ: 90°
• Cell volume: 4973.7 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No