Information card for entry 7118280

Structure parameters

• Chemical name: 5-(tert-butyl)-N,N-bis(2-hydroxyethyl)-2-hydroxyisophtalamide terabutyl ammonium dichloromethane semi-solvate
• Formula: C32.5 H60 Cl N3 O5
• Calculated formula: C32.5 H60 Cl N3 O5
• SMILES: [O-]c1c(cc(cc1C(=O)NCCO)C(C)(C)C)C(=O)NCCO.[N+](CCCC)(CCCC)(CCCC)CCCC.ClCCl
• Title of publication: A versatile water-soluble chelating and radical scavenging platform.
• Authors of publication: Eckshtain-Levi, Meital; Lavi, Ronit; Yufit, Dmitry S.; Daniel, Bareket; Green, Omer; Fleker, Ohad; Richman, Michal; Rahimipour, Shai; Gruzman, Arie; Benisvy, Laurent
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2350 - 2353
• a: 20.6006 ± 0.0006 Å
• b: 12.5488 ± 0.0003 Å
• c: 27.283 ± 0.0007 Å
• α: 90°
• β: 92.36 ± 0.03°
• γ: 90°
• Cell volume: 7047 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1505
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No