Information card for entry 7215104

Structure parameters

• Formula: C18 H18 N2 O6
• Calculated formula: C18 H18 N2 O6
• SMILES: O=N(=O)c1ccc(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)cc1
• Title of publication: Self-assembly and nonlinear optical properties of a synthetic dipeptide
• Authors of publication: Maity, Suman Kumar; Kumar, Ravi; Ambast, Deepak K. S.; Pal, Bipul; Haldar, Debasish
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 41
• Pages of publication: 22198
• a: 4.9118 ± 0.0007 Å
• b: 12.8431 ± 0.0018 Å
• c: 27.493 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1734.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No