Information card for entry 4504402

Structure parameters

• Formula: C29 H34 N2 O6
• Calculated formula: C29 H34 N2 O6
• SMILES: c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].[C@H]1([C@H](CCCC1)[NH3+])[NH3+].OC.O
• Title of publication: Tunable Two-Component Host System with Multiple Chiral Points Composed of Cyclohexanediamine 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: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1676
• a: 8.9189 ± 0.0005 Å
• b: 10.2904 ± 0.0005 Å
• c: 27.9198 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2562.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No