Information card for entry 1504517

Structure parameters

• Formula: C42 H44 N2 O5
• Calculated formula: C42 H44 N2 O5
• SMILES: c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].c1(ccccc1)[C@@H]([NH3+])[C@@H](c1ccccc1)[NH3+].c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].c1(ccccc1)[C@H]([NH3+])[C@H](c1ccccc1)[NH3+].OCCCCCC.OCCCCCC
• Title of publication: Tuning mechanism in a two-component columnar host system composed of 1,2-diphenylethylenediamine and 1,1'-binaphthyl-2,2'-dicarboxylic acid.
• Authors of publication: Imai, Yoshitane; Kawaguchi, Kakuhiro; Murata, Katuzo; Sato, Tomohiro; Kuroda, Reiko; Matsubara, Yoshio
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 469 - 471
• a: 10.468 ± 0.001 Å
• b: 10.849 ± 0.001 Å
• c: 29.562 ± 0.003 Å
• α: 90°
• β: 95.784 ± 0.002°
• γ: 90°
• Cell volume: 3340.2 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1319
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No