Information card for entry 1502125

Structure parameters

• Formula: C29 H22 I N3 O2
• Calculated formula: C29 H22 I N3 O2
• SMILES: c1cccc(c2cc(cc(c3ccccn3)n2)/C=C/c2ccccc2)n1.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: 7.531 ± 0.0009 Å
• b: 13.2092 ± 0.0014 Å
• c: 25.014 ± 0.003 Å
• α: 91.805 ± 0.005°
• β: 91.456 ± 0.005°
• γ: 95.53 ± 0.005°
• Cell volume: 2474.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1498
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No