Information card for entry 4001516

Structure parameters

• Chemical name: N-(2-aminoethyl)-4-nitroaniline butyric acid (salt)
• Formula: C12 H19 N3 O4
• Calculated formula: C12 H19 N3 O4
• SMILES: C([NH3+])CNc1ccc(N(=O)=O)cc1.O=C([O-])CCC
• 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: 4.8677 ± 0.0005 Å
• b: 12.5586 ± 0.0013 Å
• c: 11.3875 ± 0.0012 Å
• α: 90°
• β: 99.521 ± 0.002°
• γ: 90°
• Cell volume: 686.55 ± 0.12 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: 0.1562
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No