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Information card for entry 4509797
Preview
| Coordinates | 4509797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 F N3 O4 |
|---|---|
| Calculated formula | C13 H14 F N3 O4 |
| SMILES | Fc1ccc(CC[NH3+])cc1.OC(=O)c1n[nH]c(c1)C(=O)[O-] |
| Title of publication | Synthesis and Control of Single Layer and Polar 2-D Layered Architectures in a Series of Organic Layered Solids |
| Authors of publication | Ugono, Onome; Rath, Nigam P.; Beatty, Alica M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 11 |
| Pages of publication | 4595 |
| a | 16.4915 ± 0.0011 Å |
| b | 6.5669 ± 0.0004 Å |
| c | 13.6542 ± 0.0009 Å |
| α | 90° |
| β | 118.91 ± 0.003° |
| γ | 90° |
| Cell volume | 1294.44 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179633 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/97. |
4509797.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4509797.cif |
| 97496 | 2014-01-29 | cif/ Adding structures of 4509794, 4509795, 4509796, 4509797, 4509798 via cif-deposit CGI script. |
4509797.cif |
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Users of the data should acknowledge the original authors of the
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