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Information card for entry 7150738
Preview
| Coordinates | 7150738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H17 N3 O4 |
|---|---|
| Calculated formula | C17 H23 N3 O4 |
| Title of publication | Self-assembly of 3,5-bis(ethoxycarbonyl)pyrazolate anions and ammonium cations of β-phenylethylamine or homoveratrylamine into hetero-double-stranded helical structures |
| Authors of publication | Reviriego, Felipe; Sanz, Ana; Navarro, Pilar; Latorre, Julio; García-España, Enrique; Liu-Gonzalez, Malva |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2009 |
| Journal volume | 7 |
| Journal issue | 16 |
| Pages of publication | 3212 - 3214 |
| a | 16.275 ± 0.0008 Å |
| b | 5.7027 ± 0.0002 Å |
| c | 20.1112 ± 0.001 Å |
| α | 90° |
| β | 100.273 ± 0.002° |
| γ | 90° |
| Cell volume | 1836.63 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2209 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.1837 |
| Weighted residual factors for all reflections included in the refinement | 0.3011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.811 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
7150738.cif |
| 180293 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/07. |
7150738.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150738.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150738.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7150738.cif |
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