Information card for entry 4000280

Structure parameters

• Chemical name: 5-(4-[N-tert-butyl-N-aminoxyl]phenyl)-1,3-benzenedicarboxylic acid
• Formula: C18 H18 N O5
• Calculated formula: C18 H18 N O5
• SMILES: O=[N](C(C)(C)C)c1ccc(cc1)c1cc(cc(c1)C(=O)O)C(=O)O
• Title of publication: LF336
• Journal of publication: Chemistry of Materials
• Year of publication: 2003
• a: 16.4458 ± 0.0003 Å
• b: 6.7793 ± 0.0001 Å
• c: 29.6942 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3310.64 ± 0.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No