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Information card for entry 1502763
Preview
| Coordinates | 1502763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H23 Cl2 N3 O3 |
|---|---|
| Calculated formula | C22 H21 Cl2 N3 O3 |
| SMILES | COc1ccc(cc1)c1cc(nc(c1)c1[nH+]cccc1)c1cccc[nH+]1.[Cl-].O.[Cl-].O |
| Title of publication | Intriguing pi(+)-pi Interaction in crystal packing. |
| Authors of publication | Das, Amrita; Jana, Atish Dipankar; Seth, Saikat Kumar; Dey, Biswajit; Choudhury, Somnath Ray; Kar, Tanusree; Mukhopadhyay, Subrata; Singh, N. Jiten; Hwang, In-Chul; Kim, Kwang S. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 12 |
| Pages of publication | 4166 - 4170 |
| a | 8.239 ± 0.0006 Å |
| b | 11.075 ± 0.0008 Å |
| c | 13.52 ± 0.0008 Å |
| α | 103.205 ± 0.004° |
| β | 106.017 ± 0.002° |
| γ | 105.297 ± 0.006° |
| Cell volume | 1081.7 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1605 |
| Weighted residual factors for all reflections included in the refinement | 0.1649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502763.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 {}' |
1502763.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502763.cif |
| 36710 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502763 via cif-deposit CGI script. |
1502763.cif |
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