Information card for entry 7250083

Structure parameters

• Formula: C23 H26 N4 O9
• Calculated formula: C23 H26 N4 O9
• Title of publication: Second harmonic generation and crystal structure of a self-assembled Boc-p-nitro-l-phenylalanyl-p-nitro-l-phenylalanine dipeptide
• Authors of publication: Baptista, Rosa M. F.; Ayala, Alejandro P.; de Matos Gomes, Etelvina; Castro, M. Cidália R.; Machado, Ana V.; Belsley, Michael S.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 2195 - 2203
• a: 12.4892 ± 0.0003 Å
• b: 5.1131 ± 0.0001 Å
• c: 18.7509 ± 0.0004 Å
• α: 90°
• β: 90.473 ± 0.001°
• γ: 90°
• Cell volume: 1197.36 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 3
• Hermann-Mauguin space group symbol: P 1 2 1
• Hall space group symbol: P 2y
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No