Information card for entry 1502127

Structure parameters

• Formula: C29 H21 I2 N3 O2
• Calculated formula: C29 H21 I2 N3 O2
• SMILES: c1cccc(c2cc(cc(c3ccccn3)n2)/C=C/c2ccccc2)n1.c1(cc(c(cc1I)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: 11.1705 ± 0.0012 Å
• b: 25.888 ± 0.003 Å
• c: 9.2658 ± 0.001 Å
• α: 90°
• β: 95.121 ± 0.005°
• γ: 90°
• Cell volume: 2668.8 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 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: 0.094
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No