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Information card for entry 1513072
Preview
Coordinates | 1513072.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H20 N2 O4.5 |
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Calculated formula | C17 H20 N2 O4.5 |
SMILES | O.c1ccc(C[C@@H](C(=O)N)[NH3+])cc1.O[C@H](C(=O)[O-])c1ccccc1 |
Title of publication | Organic mandelates as promising materials with non-linear optical application |
Authors of publication | Ivanova, Bojidarka; Spiteller, Michael |
Journal of publication | Structural Chemistry |
Year of publication | 2010 |
Journal volume | 21 |
Pages of publication | 989 |
a | 19.2 ± 0.014 Å |
b | 5.508 ± 0.003 Å |
c | 17.452 ± 0.014 Å |
α | 90° |
β | 119.94 ± 0.04° |
γ | 90° |
Cell volume | 1599 ± 2 Å3 |
Cell temperature | 198 ± 2 K |
Ambient diffraction temperature | 198 ± 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 | 0.1213 |
Residual factor for significantly intense reflections | 0.0763 |
Weighted residual factors for significantly intense reflections | 0.1656 |
Weighted residual factors for all reflections included in the refinement | 0.1866 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.903 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
194547 (current) | 2017-03-27 | cif/1 Fixing some wrong Z values and formulae |
1513072.cif |
176729 | 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. |
1513072.cif |
91915 | 2013-12-19 | cif/1/51/30/ Fixing bibliographies for CIFs 1513064-1513067 and 1513069-1513075: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing. |
1513072.cif |
91419 | 2013-12-13 | cif/ Adding structures of 1513072 via cif-deposit CGI script. |
1513072.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.