Information card for entry 4027534

Structure parameters

• Common name: CE-OH.H2O
• Formula: C22 H26 O8
• Calculated formula: C22 H26 O8
• SMILES: O1c2c3c(C(=O)c4c(c(OCCOCCOCCOCC1)ccc4)C3O)ccc2.O
• Title of publication: Differential Sensing of Zn(II) and Cu(II) via Two Independent Mechanisms
• Authors of publication: Prem N. Basa; Andrew G. Sykes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8428 - 8434
• a: 13.3608 ± 0.0008 Å
• b: 11.5312 ± 0.0007 Å
• c: 14.2727 ± 0.0009 Å
• α: 90°
• β: 113.297 ± 0.001°
• γ: 90°
• Cell volume: 2019.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No