Information card for entry 7029666

Structure parameters

• Formula: C18 H27 N2 O7
• Calculated formula: C18 H22 N2 O7
• Title of publication: Synthesis, spectroscopy, and binding constants of ketocatechol-containing iminodiacetic acid and its Fe(iii), Cu(ii), and Zn(ii) complexes and reaction of Cu(ii) complex with H2O2 in aqueous solution.
• Authors of publication: Gao, Jiaojiao; Xing, Feifei; Bai, Yueling; Zhu, Shourong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 21
• Pages of publication: 7964 - 7978
• a: 8.3882 ± 0.0014 Å
• b: 11.1278 ± 0.0018 Å
• c: 11.3535 ± 0.0018 Å
• α: 71.834 ± 0.002°
• β: 79.964 ± 0.002°
• γ: 73.789 ± 0.002°
• Cell volume: 962.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1295
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2333
• Weighted residual factors for all reflections included in the refinement: 0.2914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No