Information card for entry 7113111

Structure parameters

• Formula: C40 H42 N2 O6
• Calculated formula: C40 H39 N2 O6
• SMILES: c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].c1(ccccc1)[C@@H]([NH3+])[C@@H](c1ccccc1)[NH3+].OCCCC.O.c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].c1(ccccc1)[C@H]([NH3+])[C@H](c1ccccc1)[NH3+].OCCCC.O
• Title of publication: A coincident spontaneous resolution system for racemic 1,1'-binaphthyl-2,2'-dicarboxylic acid and 1,2-diphenylethylenediamine induced by water
• Authors of publication: Imai, Yoshitane; Kawaguchi, Kakuhiro; Tajima, Nobuo; Sato, Tomohiro; Kuroda, Reiko; Matsubara, Yoshio
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 3
• Pages of publication: 362 - 364
• a: 11.374 ± 0.003 Å
• b: 13.9 ± 0.003 Å
• c: 13.903 ± 0.003 Å
• α: 111.011 ± 0.004°
• β: 99.866 ± 0.004°
• γ: 113.279 ± 0.004°
• Cell volume: 1754.8 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2361
• Residual factor for significantly intense reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.2584
• Weighted residual factors for all reflections included in the refinement: 0.3063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102825
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No