Information card for entry 1542552

Structure parameters

• Formula: C62.5 H99 Cl N6 O11 P2
• Calculated formula: C62 H98 N6 O11 P2
• SMILES: P(=O)(OP(=O)(O)[O-])(O)[O-].O=Cc1[nH]c(cc1)C(c1[nH]c(cc1)C=O)(C)c1ccc(cc1)C(c1[nH]c(cc1)C=O)(c1[nH]c(cc1)C=O)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Non-cyclic formylated dipyrromethanes as phosphate anion receptors
• Authors of publication: Deliomeroglu, Murat K.; Lynch, Vincent M.; Sessler, Jonathan L.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3843
• a: 19.5077 ± 0.0003 Å
• b: 15.3419 ± 0.0003 Å
• c: 22.1726 ± 0.0003 Å
• α: 90°
• β: 95.401 ± 0.001°
• γ: 90°
• Cell volume: 6606.47 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0777
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No