Information card for entry 7039932

Structure parameters

• Formula: C28 H52 Mg3 N2 O28
• Calculated formula: C28 H52 Mg3 N2 O28
• 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: 24.2955 ± 0.0012 Å
• b: 9.4801 ± 0.0004 Å
• c: 18.5395 ± 0.0009 Å
• α: 90°
• β: 103.947 ± 0.001°
• γ: 90°
• Cell volume: 4144.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No