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Information card for entry 1513572
Preview
| Coordinates | 1513572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H40 N6 O4 |
|---|---|
| Calculated formula | C44 H40 N6 O4 |
| SMILES | n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.Cc1cc(O)cc(c1)O.Cc1cc(O)cc(c1)O |
| Title of publication | Crystal landscape in the orcinol:4,4'-bipyridine system: synthon modularity, polymorphism and transferability of multipole charge density parameters |
| Authors of publication | Dubey, Ritesh; Pavan, Mysore S.; Guru Row, Tayur N.; Desiraju, Gautam R. |
| Journal of publication | IUCrJ |
| Year of publication | 2014 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | 8 - 18 |
| a | 9.0828 ± 0.0003 Å |
| b | 12.3446 ± 0.0004 Å |
| c | 16.6095 ± 0.0004 Å |
| α | 90° |
| β | 96.32 ± 0.002° |
| γ | 90° |
| Cell volume | 1851 ± 0.1 Å3 |
| Cell temperature | 160 K |
| Ambient diffraction temperature | 160 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 | 0.0737 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1348 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1513572.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1513572.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1513572.cif |
| 105074 | 2014-03-11 | cif/ hkl/ Adding structures of 1513569, 1513570, 1513571, 1513572, 1513573, 1513574, 1513575, 1513576 via cif-deposit CGI script. |
1513572.cif |
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Users of the data should acknowledge the original authors of the
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