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Information card for entry 1513045
Preview
Coordinates | 1513045.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H23 N O4 |
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Calculated formula | C18 H23 N O4 |
SMILES | O[C@@H]([C@@H]([NH2+]C)C)c1ccccc1.O=C([O-])[C@H](O)c1ccccc1 |
Title of publication | Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties |
Authors of publication | Ivanova, Bojidarka; Spiteller, Michael |
Journal of publication | Spectrochimica Acta Part A |
Year of publication | 2010 |
Journal volume | 77 |
Pages of publication | 849 |
a | 18.1897 ± 0.0017 Å |
b | 6.5417 ± 0.0008 Å |
c | 13.9244 ± 0.0017 Å |
α | 90° |
β | 92.148 ± 0.004° |
γ | 90° |
Cell volume | 1655.7 ± 0.3 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 2 K |
Number of distinct elements | 4 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.1015 |
Residual factor for significantly intense reflections | 0.0868 |
Weighted residual factors for significantly intense reflections | 0.221 |
Weighted residual factors for all reflections included in the refinement | 0.2313 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513045.cif |
91877 | 2013-12-18 | cif/1/51/30/ Fixing bibliographies for CIFs 1513042-1513064: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing. |
1513045.cif |
91373 | 2013-12-13 | cif/ Adding structures of 1513045 via cif-deposit CGI script. |
1513045.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.