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Information card for entry 4509737
Preview
| Coordinates | 4509737.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H54 N4 O14 |
|---|---|
| Calculated formula | C70 H54 N4 O14 |
| SMILES | c1(cc(cc(c1)C(=O)[O-])C(=O)O)C(=O)O.c12c3c4cccc3ccc1cccc2cc4.C1(=O)C(=C\c2cc[nH+]cc2)\CCC/C1=C\c1ccncc1.c1(cc(cc(c1)C(=O)[O-])C(=O)O)C(=O)O.C1(=O)/C(=C/c2cc[nH+]cc2)CCCC\1=C/c1ccncc1 |
| Title of publication | Two-Dimensional Organic Brick-Wall Layers as Hosts for the Inclusion and Study of Aromatics Ensembles: Acid−Pyridine and Acid−Carbonyl Synthons for Multicomponent Materials |
| Authors of publication | Santra, Ramkinkar; Biradha, Kumar |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 11 |
| Pages of publication | 4969 |
| a | 10.0728 ± 0.0008 Å |
| b | 18.7475 ± 0.0014 Å |
| c | 15.757 ± 0.0012 Å |
| α | 90° |
| β | 107.321 ± 0.002° |
| γ | 90° |
| Cell volume | 2840.6 ± 0.4 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1344 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509737.cif |
| 179633 | 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. |
4509737.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 {}' |
4509737.cif |
| 97468 | 2014-01-29 | cif/ Adding structures of 4509735, 4509736, 4509737, 4509738, 4509739, 4509740, 4509741, 4509742, 4509743, 4509744, 4509745 via cif-deposit CGI script. |
4509737.cif |
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Users of the data should acknowledge the original authors of the
structural data.