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Information card for entry 7053240
Preview
| Coordinates | 7053240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H31 N3 O3 |
|---|---|
| Calculated formula | C23 H31 N3 O3 |
| SMILES | N1(C(=O)/C(=C/C=C/c2ccc(N(C)C)cc2)C(=O)N(CCCC)C1=O)CCCC |
| Title of publication | N,N′-Dibutylbarbituric acid as an acceptor moiety in push–pull chromophores |
| Authors of publication | Klikar, Milan; Bureš, Filip; Pytela, Oldřich; Mikysek, Tomáš; Padělková, Zdeňka; Barsella, Alberto; Dorkenoo, Kokou; Achelle, Sylvain |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2013 |
| Journal volume | 37 |
| Journal issue | 12 |
| Pages of publication | 4230 |
| a | 7.6351 ± 0.0012 Å |
| b | 8.811 ± 0.0008 Å |
| c | 16.5849 ± 0.0019 Å |
| α | 77.5 ± 0.009° |
| β | 86.211 ± 0.01° |
| γ | 76.035 ± 0.01° |
| Cell volume | 1057 ± 0.2 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053240.cif |
| 180086 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/32. |
7053240.cif |
| 91647 | 2013-12-13 | cif/ Adding structures of 7053240, 7053241 via cif-deposit CGI script. |
7053240.cif |
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Users of the data should acknowledge the original authors of the
structural data.