Information card for entry 4023005

Structure parameters

• Formula: C110 H136 Cl2 F4 N14 O4
• Calculated formula: C104 H122 Cl2 F4 N14 O4
• SMILES: c12=C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C(c(n2)cc1)c1ccccc1NC(=O)Nc1ccc(cc1)F)[nH]4)c1ccccc1NC(=O)Nc1ccc(cc1)F)c1ccccc1NC(=O)Nc1ccc(cc1)F)[nH]3)c1ccccc1NC(=O)Nc1ccc(cc1)F.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-].[Cl-]
• Title of publication: Synthesis of Urea Picket Porphyrins and Their Use in the Elucidation of the Role Buried Solvent Plays in the Selectivity and Stoichiometry of Anion Binding Receptors
• Authors of publication: Kenichi Calderon-Kawasaki; Sumith Kularatne; Yue Hu Li; Bruce C. Noll; W. Robert Scheidt; Dennis H. Burns
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9081 - 9087
• a: 15.5448 ± 0.0004 Å
• b: 23.8432 ± 0.0006 Å
• c: 29.1057 ± 0.0007 Å
• α: 90°
• β: 96.448 ± 0.001°
• γ: 90°
• Cell volume: 10719.4 ± 0.5 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: 0.1003
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.1952
• 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
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No