Information card for entry 1515492

Structure parameters

• Formula: C158 H162 Cl6 N10 O6 Zn2
• Calculated formula: C158 H162 Cl6 N10 O6 Zn2
• SMILES: [Zn]123(n4c5=C(c6[n]3c(=C(c3n2c(cc3)C(=c2[n]1c(cc2)C(=c4cc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)C#CC#CC1=c2[n]3[Zn]45(n6c(=C(c3cc2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)ccc6=C(c2[n]4c(=C(c3n5c1cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)c1ccccc1)[OH]C)[OH]C.c12nc3ccc1ccc1ccc(nc21)c1ccc(cc1)OCCCCCCOc1cc(ccc1)OCCCCCCOc1ccc3cc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Template-directed synthesis of π-conjugated porphyrin [2]rotaxanes and a [4]catenane based on a six-porphyrin nanoring
• Authors of publication: Langton, Matthew J.; Matichak, Jonathan D.; Thompson, Amber L.; Anderson, Harry L.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 1897
• a: 19.7916 ± 0.0003 Å
• b: 20.7295 ± 0.0003 Å
• c: 22.2512 ± 0.0003 Å
• α: 90.5711 ± 0.0012°
• β: 99.966 ± 0.0013°
• γ: 117.623 ± 0.0015°
• Cell volume: 7923.7 ± 0.2 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: 0.1253
• Residual factor for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections: 0.3572
• Weighted residual factors for significantly intense reflections: 0.336
• Weighted residual factors for all reflections included in the refinement: 0.3572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9654
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No