Information card for entry 1505448

Structure parameters

• Common name: template and terephthalic acid
• Chemical name: 1,8-dipyridylnaphthalene and terephthalic acid
• Formula: C28 H18 N2 O4
• Calculated formula: C26.6 H18.6 N1.65 O4
• SMILES: OC(=O)c1ccc(cc1)C(=O)O.n1ccc(c2cccc3cccc(c23)c2ccncc2)cc1
• Title of publication: Template-controlled face-to-face stacking of olefinic and aromatic carboxylic acids in the solid state.
• Authors of publication: Mei, Xuefeng; Liu, Shuanglong; Wolf, Christian
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 2729 - 2732
• a: 21.959 ± 0.004 Å
• b: 7.0127 ± 0.0012 Å
• c: 30.552 ± 0.005 Å
• α: 90°
• β: 110.878 ± 0.002°
• γ: 90°
• Cell volume: 4395.9 ± 1.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2263
• Residual factor for significantly intense reflections: 0.1263
• Weighted residual factors for significantly intense reflections: 0.3708
• Weighted residual factors for all reflections included in the refinement: 0.4079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No