Information card for entry 4350271

Structure parameters

• Common name: 5,7-di-(t-butyl)-4-hydroxyl-1,3-benzylthiazole-2-carbaldehyde (Zole)
• Formula: C16 H21 N O2 S
• Calculated formula: C16 H21 N O2 S
• Title of publication: Synthesis and characterization of copper(II) complexes of cysteinyldopa and benzothiazine model ligands related to pheomelanin.
• Authors of publication: Tesema, Yohannes T.; Pham, David M.; Franz, Katherine J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6102 - 6104
• a: 9.9417 ± 0.0005 Å
• b: 11.8736 ± 0.0006 Å
• c: 13.7756 ± 0.0007 Å
• α: 89.784 ± 0.001°
• β: 82.815 ± 0.001°
• γ: 86.064 ± 0.001°
• Cell volume: 1609.53 ± 0.14 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 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: 0.064
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No