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Information card for entry 2105746
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| Coordinates | 2105746.cif |
|---|---|
| Structure factors | 2105746.hkl |
| Original IUCr paper | HTML |
| Formula | C22 H26 N4 O4 |
|---|---|
| Calculated formula | C22 H26 N4 O4 |
| SMILES | n1ccc(cc1)/C=N/N=C/c1ccncc1.OC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)O |
| Title of publication | Binary co-crystals of the active pharmaceutical ingredient 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene and camphoric acid |
| Authors of publication | Bisht, Kamal Kumar; Patel, Priyank; Rachuri, Yadagiri; Eringathodi, Suresh |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 63 - 71 |
| a | 7.2598 ± 0.0011 Å |
| b | 10.2744 ± 0.0015 Å |
| c | 27.997 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2088.3 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0503 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181876 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/57. |
2105746.cif 2105746.hkl |
| 180915 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/57. |
2105746.cif 2105746.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105746.cif 2105746.hkl |
| 104717 | 2014-03-11 | cif/ hkl/ Adding structures of 2105746, 2105747, 2105748 via cif-deposit CGI script. |
2105746.cif 2105746.hkl |
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Users of the data should acknowledge the original authors of the
structural data.