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Information card for entry 7114481
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| Coordinates | 7114481.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1:1 molecular complex of 5,5-diethylbarbituric acid and 1,10-phenanthroline |
|---|---|
| Chemical name | 1:1 molecular complex of 5,5-diethylbarbituric acid and 1,10-phenanthroline |
| Formula | C20 H20 N4 O3 |
| Calculated formula | C20 H20 N4 O3 |
| SMILES | O=C1NC(=O)C(C(=O)N1)(CC)CC.n1cccc2ccc3cccnc3c12 |
| Title of publication | Supramolecular synthons based on N‒H⋯N and C‒H⋯O hydrogen bonds. Crystal engineering of a helical structure with 5,5-diethylbarbituric acid |
| Authors of publication | Vishweshwar, Peddy; Thaimattam, Ram; Jaskólski, Mariusz; Desiraju, Gautam R. |
| Journal of publication | Chemical Communications |
| Year of publication | 2002 |
| Journal issue | 17 |
| Pages of publication | 1830 - 1831 |
| a | 12.656 ± 0.003 Å |
| b | 7.014 ± 0.0014 Å |
| c | 20.665 ± 0.004 Å |
| α | 90° |
| β | 98.31 ± 0.03° |
| γ | 90° |
| Cell volume | 1815.2 ± 0.7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0778 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1172 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.197 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180258 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/44. |
7114481.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7114481.cif |
| 132207 | 2015-02-21 | cif/7/11/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 7114480, 7114481, 7114482. |
7114481.cif |
| 116806 | 2014-06-14 | cif/ Adding structures of 7114480, 7114481, 7114482 via cif-deposit CGI script. |
7114481.cif |
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