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Information card for entry 7114480
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| Coordinates | 7114480.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1:2 molecular complex of 5,5-diethylbarbituric acid and acridine |
|---|---|
| Chemical name | 1:2 molecular complex of 5,5-diethylbarbituric acid and acridine |
| Formula | C34 H30 N4 O3 |
| Calculated formula | C34 H30 N4 O3 |
| SMILES | C1(=O)NC(=O)C(CC)(C(=O)N1)CC.c1cccc2cc3c(nc12)cccc3.c1cccc2cc3ccccc3nc12 |
| 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 | 18.249 ± 0.004 Å |
| b | 16.26 ± 0.003 Å |
| c | 10.053 ± 0.002 Å |
| α | 90° |
| β | 111.47 ± 0.03° |
| γ | 90° |
| Cell volume | 2776 ± 1.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| 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. |
7114480.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7114480.cif |
| 132207 | 2015-02-21 | cif/7/11/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 7114480, 7114481, 7114482. |
7114480.cif |
| 116806 | 2014-06-14 | cif/ Adding structures of 7114480, 7114481, 7114482 via cif-deposit CGI script. |
7114480.cif |
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