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Information card for entry 4001514
Preview
Coordinates | 4001514.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | N-(2-aminoethyl)-4-nitroaniline acetic acid (salt) |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/4001514.html
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