Information card for entry 7039934

Structure parameters

• Formula: C28 H52 N2 O28 Zn3
• Calculated formula: C28 H52 N2 O28 Zn3
• Title of publication: Structural and spectroscopic insight into the metal binding properties of the o-aminophenol-N,N,O-triacetic acid (APTRA) chelator: implications for design of metal indicators.
• Authors of publication: Brady, Michael; Piombo, Sebastian D.; Hu, Chunhua; Buccella, Daniela
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 31
• Pages of publication: 12458 - 12464
• a: 9.296 ± 0.0003 Å
• b: 18.4231 ± 0.0007 Å
• c: 24.482 ± 0.0009 Å
• α: 90°
• β: 90.0021 ± 0.0006°
• γ: 90°
• Cell volume: 4192.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No