Information card for entry 1563980

Structure parameters

• Formula: C24 H33.33333 N2 O4.66667
• Calculated formula: C24 H33.3333 N2 O4.66667
• SMILES: OCCN(Cc1c2ccccc2c(c2ccccc12)CN(CCO)CCO)CCO.O
• Title of publication: A simple and robust PET-based anthracene-appended O-N-O chelate for sequential recognition of Fe3+/CN– ions in aqueous media and its multimodal applications
• Authors of publication: Pandith, Anup; Choi, Jun-Hyeak; Jung, Ok-Sang; Kim, Hong-Seok
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2018
• Journal volume: 482
• Pages of publication: 669 - 680
• a: 9.933 ± 0.002 Å
• b: 10.945 ± 0.002 Å
• c: 15.989 ± 0.003 Å
• α: 98.121 ± 0.012°
• β: 95.497 ± 0.014°
• γ: 105.59 ± 0.013°
• Cell volume: 1641.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No