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Information card for entry 4504460
Preview
| Coordinates | 4504460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H30 N4 O4 |
|---|---|
| Calculated formula | C20 H26 N4 O4 |
| SMILES | N(c1ccncc1)C(=O)CCCCCCCCC(=O)Nc1ccncc1.O.O |
| Title of publication | Comparative Structural Studies on Homologues of Amides and Reverse Amides: Unprecedented 4-fold Interpenetrated Quartz Network, New β-Sheet, and Two-Dimensional Layers |
| Authors of publication | Rajput, Lalit; Singha, Subhankar; Biradha, Kumar |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 12 |
| Pages of publication | 2788 |
| a | 11.378 ± 0.002 Å |
| b | 16.38 ± 0.003 Å |
| c | 22.925 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4272.6 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.157 |
| Residual factor for significantly intense reflections | 0.0725 |
| Weighted residual factors for significantly intense reflections | 0.1875 |
| Weighted residual factors for all reflections included in the refinement | 0.2319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179579 (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 4/50/44. |
4504460.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 {}' |
4504460.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504460.cif |
| 45134 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504451, 4504452, 4504453, 4504454, 4504455, 4504456, 4504457, 4504458, 4504459, 4504460 via cif-deposit CGI script. |
4504460.cif |
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Users of the data should acknowledge the original authors of the
structural data.