Information card for entry 4001514

Structure parameters

• Chemical name: N-(2-aminoethyl)-4-nitroaniline acetic acid (salt)
• Formula: C10 H15 N3 O4
• Calculated formula: C10 H15 N3 O4
• SMILES: c1(N(=O)=O)ccc(NCC[NH3+])cc1.O=C([O-])C
• 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: 5.608 ± 0.003 Å
• b: 11.314 ± 0.005 Å
• c: 9.573 ± 0.005 Å
• α: 90°
• β: 101.784 ± 0.008°
• γ: 90°
• Cell volume: 594.6 ± 0.5 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 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No