Information card for entry 7202918

Structure parameters

• Formula: C32 H38 N2 O3
• Calculated formula: C32 H38 N2 O3
• SMILES: c1(ccc(cc1)c1ccccc1)CC(=O)[O-].c1(ccccc1)[C@H]([NH3+])[C@H](c1ccccc1)N.OCCCC
• Title of publication: Chiral channel-like cavity which is tunable via changes in 21-column packing structure
• Authors of publication: Imai, Yoshitane; Kawaguchi, Kakuhiro; Asai, Katuzo; Sato, Tomohiro; Kuroda, Reiko; Matsubara, Yoshio
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 467
• a: 12.2472 ± 0.0013 Å
• b: 5.6733 ± 0.0006 Å
• c: 20.771 ± 0.002 Å
• α: 90°
• β: 105.388 ± 0.002°
• γ: 90°
• Cell volume: 1391.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No