Information card for entry 7215103

Structure parameters

• Formula: C16 H21 N3 O6
• Calculated formula: C16 H21 N3 O6
• SMILES: O(C)C(=O)C(NC(=O)C(NC(=O)C)Cc1ccc(N(=O)=O)cc1)(C)C
• 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: 9.1882 ± 0.0018 Å
• b: 10.6127 ± 0.0017 Å
• c: 10.872 ± 0.0017 Å
• α: 97.965 ± 0.003°
• β: 110.138 ± 0.003°
• γ: 111.785 ± 0.003°
• Cell volume: 880.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1028
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1954
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No