Information card for entry 1504832

Structure parameters

• Formula: C25.25 H32 N3 O5.25
• Calculated formula: C25.25 H30.75 N3 O5.25
• SMILES: c1(ccccc1)N(CC(=O)[O-])CC(=O)[O-].c1(ccccc1)[C@@H]([NH3+])[C@@H](c1ccccc1)[NH3+].OC.OC
• Title of publication: 2D layered supramolecular host system derived from a 21-helical column, composed of 1,2-diphenylethylenediamine and N-phenyliminodiacetic acid.
• Authors of publication: Imai, Yoshitane; Murata, Katuzo; Sato, Tomohiro; Kuroda, Reiko; Matsubara, Yoshio
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 17
• Pages of publication: 3821 - 3824
• a: 10.5997 ± 0.0007 Å
• b: 10.0573 ± 0.0007 Å
• c: 23.877 ± 0.0017 Å
• α: 90°
• β: 97.594 ± 0.001°
• γ: 90°
• Cell volume: 2523.1 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0745
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No