Information card for entry 4023006

Structure parameters

• Formula: C109.32 H138.08 Cl2 F4 N14 O12 P2
• Calculated formula: C105 H126 Cl2 F4 N14 O12 P2
• SMILES: Fc1ccc(NC(=O)Nc2c(C3=c4[nH]c(=C(c5nc(=C(c6[nH]c(C(=c7nc3cc7)c3ccccc3NC(=O)Nc3ccc(F)cc3)cc6)c3ccccc3NC(=O)Nc3ccc(F)cc3)cc5)c3ccccc3NC(=O)Nc3ccc(F)cc3)cc4)cccc2)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.P(=O)(O)(O)[O-].P(=O)(O)([O-])O.C(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: 49.4376 ± 0.0011 Å
• b: 15.8172 ± 0.0004 Å
• c: 27.3399 ± 0.0006 Å
• α: 90°
• β: 91.361 ± 0.001°
• γ: 90°
• Cell volume: 21372.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No