Information card for entry 1502129

Structure parameters

• Formula: C61 H69 Cl4 N11 O5 Zn2
• Calculated formula: C46 H34 Cl4 N6 Zn2
• SMILES: [Zn]12(Cl)(Cl)[n]3ccccc3c3[n]1c(cc(c3)[C@H]1[C@H](c3ccccc3)[C@@H]([C@H]1c1cc3[n]4[Zn](Cl)(Cl)([n]5ccccc35)[n]3c(cccc3)c4c1)c1ccccc1)c1[n]2cccc1
• Title of publication: Resorcinol-templated synthesis of a cofacial terpyridine in crystalline π-stacked columns.
• Authors of publication: Dutta, Saikat; Bučar, Dejan-Krešimir; MacGillivray, Leonard R.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2260 - 2262
• a: 13.4654 ± 0.0014 Å
• b: 14.177 ± 0.0015 Å
• c: 18.8934 ± 0.0019 Å
• α: 72.059 ± 0.005°
• β: 73.5 ± 0.005°
• γ: 64.793 ± 0.005°
• Cell volume: 3055.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1129
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No