Information card for entry 7023779

Structure parameters

• Formula: C108 H106 I4 N20 O7 Zn
• Calculated formula: C108 H106 I4 N20 O7 Zn
• SMILES: Ic1n(nnc1c1ccc(C(C)(C)C)cc1)CC(=O)Nc1ccccc1C1=c2n3[Zn]45([OH2])[n]6c(=C(c7ccccc7NC(=O)Cn7nnc(c7I)c7ccc(C(C)(C)C)cc7)c7n4c(cc7)C(=c4[n]5c1cc4)c1c(NC(=O)Cn4nnc(c4I)c4ccc(C(C)(C)C)cc4)cccc1)ccc6C(=c3cc2)c1ccccc1NC(=O)Cn1nnc(c1I)c1ccc(C(C)(C)C)cc1.O1CCCC1.O1CCCC1
• Title of publication: Halogen- and hydrogen-bonding triazole-functionalised porphyrin-based receptors for anion recognition.
• Authors of publication: Gilday, Lydia C.; White, Nicholas G.; Beer, Paul D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 44
• Pages of publication: 15766 - 15773
• a: 11.1168 ± 0.0005 Å
• b: 15.8537 ± 0.0007 Å
• c: 31.3514 ± 0.0014 Å
• α: 84.171 ± 0.004°
• β: 83.87 ± 0.004°
• γ: 81.378 ± 0.004°
• Cell volume: 5411.2 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0834
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections: 0.1773
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9345
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No