Information card for entry 1542553

Structure parameters

• Formula: C46.5 H64.5 Cl1.5 N5 O8 P
• Calculated formula: C46.5 H64.5 Cl1.5 N5 O8 P
• SMILES: ClC(Cl)Cl.P(=O)([O-])(O)O.O=Cc1[nH]c(cc1)C(c1[nH]c(cc1)C=O)(C)c1cc(ccc1)C(c1[nH]c(cc1)C=O)(c1[nH]c(cc1)C=O)C.[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: 9.9599 ± 0.0004 Å
• b: 14.6932 ± 0.0006 Å
• c: 16.4802 ± 0.0005 Å
• α: 81.05 ± 0.003°
• β: 75.273 ± 0.003°
• γ: 88.017 ± 0.003°
• Cell volume: 2304.1 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No