Information card for entry 7019263

Structure parameters

• Formula: C85 H76 N16 O13 Zn
• Calculated formula: C85 H76 N16 O13 Zn
• SMILES: [Zn]123([O]=C(C)C)[n]4c5C6=c7n1c(=C1c8[n]2c(=C2c9cc(ccc9)Cn9nnc(c9)COC(=O)c9c(cc(c(c9)C(=O)OCc9nnn(c9)Cc9cccc(c9)C(=c4cc5)c4n3c2cc4)C(=O)OCc2nnn(c2)Cc2cccc6c2)C(=O)OCc2nnn(c2)Cc2cc1ccc2)cc8)cc7.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C
• Title of publication: Triazole- and triazolium-containing porphyrin-cages for optical anion sensing.
• Authors of publication: Gilday, Lydia C.; White, Nicholas G.; Beer, Paul D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 7092 - 7097
• a: 14.7594 ± 0.0002 Å
• b: 19.6725 ± 0.0002 Å
• c: 26.8029 ± 0.0003 Å
• α: 90°
• β: 99.6681 ± 0.0011°
• γ: 90°
• Cell volume: 7671.81 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.1612
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0464
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No