Information card for entry 4001513

Structure parameters

• Chemical name: N-(2-aminoethyl)-4-nitroaniline formic acid (salt)
• Formula: C9 H13 N3 O4
• Calculated formula: C9 H13 N3 O4
• SMILES: O=C[O-].[NH3+]CCNc1ccc(N(=O)=O)cc1
• 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: 12.2752 ± 0.0013 Å
• b: 8.253 ± 0.0008 Å
• c: 22.052 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2234 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No