Information card for entry 4000279

Structure parameters

• Chemical name: 5-(4-[N-tert-butyl-N-aminoxyl]phenyl)-1,3-benzenedicarboxylic acid
• Formula: C18 H18 N O5
• Calculated formula: C72 H72 N4 O20
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)c1ccc(cc1)[N](C(C)(C)C)=O
• Journal of publication: Chemistry of Materials
• Year of publication: 2003
• a: 9.7834 ± 0.0003 Å
• b: 11.3596 ± 0.0004 Å
• c: 15.474 ± 0.0006 Å
• α: 80.3011 ± 0.0013°
• β: 81.2087 ± 0.0013°
• γ: 76.342 ± 0.002°
• Cell volume: 1635.68 ± 0.1 ų
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1671
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No