Information card for entry 4001515

Structure parameters

• Chemical name: N-(2-aminoethyl)-4-nitroaniline - propionic acid (salt)
• Formula: C11 H17 N3 O4
• Calculated formula: C11 H17 N3 O4
• SMILES: CCC(=O)[O-].[NH3+]CCNc1ccc(cc1)N(=O)=O
• Title of publication: Second Harmonic Generation from a Homologous Series of Molecular Crystals: Impact of Supramolecular Interactions
• Authors of publication: Prakash, M. Jaya; Radhakrishnan, T. P.
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 2943
• a: 10.3601 ± 0.0008 Å
• b: 12.1853 ± 0.0009 Å
• c: 10.5378 ± 0.0008 Å
• α: 90°
• β: 101.082 ± 0.002°
• γ: 90°
• Cell volume: 1305.5 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No