Information card for entry 1502126

Structure parameters

• Formula: C58 H44 I2 N6 O4
• Calculated formula: C58 H44 I2 N6 O4
• SMILES: c1cccc(c2cc(cc(c3ccccn3)n2)[C@@H]2[C@@H](c3ccccc3)[C@H]([C@@H]2c2cc(c3ccccn3)nc(c2)c2ccccn2)c2ccccc2)n1.c1(cc(cc(c1)I)O)O.c1(cc(cc(c1)I)O)O
• 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: 17.8364 ± 0.0019 Å
• b: 13.0324 ± 0.0014 Å
• c: 21.83 ± 0.003 Å
• α: 90°
• β: 99.141 ± 0.005°
• γ: 90°
• Cell volume: 5010 ± 1 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1673
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No