Information card for entry 7102823

Structure parameters

• Formula: C46 H54 N2 O6
• Calculated formula: C46 H54 N2 O6
• SMILES: c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].c1ccccc1[C@H]([NH3+])[C@H](c1ccccc1)[NH3+].OCCCCC.OCCCCC.c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].c1ccccc1[C@@H]([NH3+])[C@@H](c1ccccc1)[NH3+].OCCCCC.OCCCCC
• 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: 11.361 ± 0.001 Å
• b: 14.185 ± 0.001 Å
• c: 14.231 ± 0.001 Å
• α: 115.435 ± 0.001°
• β: 102.599 ± 0.001°
• γ: 90.983 ± 0.001°
• Cell volume: 2005.2 ± 0.2 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: 0.0788
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No