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Information card for entry 7152897
Preview
| Coordinates | 7152897.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H38 N6 |
|---|---|
| Calculated formula | C38 H38 N6 |
| SMILES | c12C(c3ccc(C(=c4ccc(n4)C(c4ccc(C(=c(n2)cc1)c1ccccn1)[nH]4)(CC)CC)c1ccccn1)[nH]3)(CC)CC |
| Title of publication | The syn and anti isomers of the porphyrinogen-like precursor of calix[4]phyrin: isolation, X-ray structure, anion binding and fluoride-ion-mediated proton-deuterium exchange studies. |
| Authors of publication | Guchhait, Tapas; Jha, Vikesh Kumar; Mani, Ganesan |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 17 |
| Pages of publication | 2818 - 2826 |
| a | 13.937 ± 0.005 Å |
| b | 19.444 ± 0.007 Å |
| c | 11.779 ± 0.004 Å |
| α | 90° |
| β | 100.961 ± 0.014° |
| γ | 90° |
| Cell volume | 3133.8 ± 1.9 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.081 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152897.cif |
| 180314 | 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 7/15/28. |
7152897.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 {}' |
7152897.cif |
| 86214 | 2013-05-09 | cif/ Adding structures of 7152895, 7152896, 7152897 via cif-deposit CGI script. |
7152897.cif |
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Users of the data should acknowledge the original authors of the
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