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Information card for entry 1501547
Preview
| Coordinates | 1501547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H40 N6 O4 |
|---|---|
| Calculated formula | C28 H40 N6 O4 |
| SMILES | c1cc(ccn1)c1ccc(cc1)c1nc(nc(n1)N)N.OC(=O)CCCCCC.O=C(O)CCCCCC |
| Title of publication | Engineering Homologous Molecular Organization in 2D and 3D. Cocrystallization of Pyridyl-Substituted Diaminotriazines with Alkanecarboxylic Acids |
| Authors of publication | Adam Duong; Marc-André Dubois; Thierry Maris; Valérie Métivaud; Ji-Hyun Yi; Antonio Nanci; Alain Rochefort; Wuest,James D |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2011 |
| Journal volume | 115 |
| Pages of publication | 12908 - 12919 |
| a | 50.606 ± 0.004 Å |
| b | 7.9595 ± 0.0007 Å |
| c | 14.0826 ± 0.0012 Å |
| α | 90° |
| β | 95.126 ± 0.004° |
| γ | 90° |
| Cell volume | 5649.8 ± 0.8 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1332 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1367 |
| Weighted residual factors for all reflections included in the refinement | 0.1703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256941 (current) | 2020-10-02 | cif/1/50/ Updated values of the _geom_bond_atom_site_label_* data items in entries 1501546-1501551, 1501644 to establish relationships between loop packets from different data loops. |
1501547.cif |
| 176729 | 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. |
1501547.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501547.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501547.cif |
| 26746 | 2011-09-25 | ../uploads/cif-deposit/cod/cif Adding structures of 1501546, 1501547, 1501548, 1501549, 1501550, 1501551 via cif-deposit CGI script. |
1501547.cif |
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Users of the data should acknowledge the original authors of the
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