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Information card for entry 4504804
Preview
| Coordinates | 4504804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N,N'-bis(3-pyridyl)urea+Fumaricacid+water |
|---|---|
| Chemical name | N,N'-bis(3-pyridyl)urea+Fumaricacid+water |
| Formula | C15 H16 N4 O6 |
| Calculated formula | C15 H16 N4 O6 |
| SMILES | O.O=C([O-])/C=C/C(=O)O.N(c1cccnc1)C(=O)Nc1c[nH+]ccc1 |
| Title of publication | Hydrogen Bonding in Crystal Structures ofN,N‘-Bis(3-pyridyl)urea. Why Is the N−H···O Tape Synthon Absent in Diaryl Ureas with Electron-Withdrawing Groups? |
| Authors of publication | Reddy, L. Sreenivas; Basavoju, Srinivas; Vangala, Venu R.; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 161 |
| a | 7.404 ± 0.002 Å |
| b | 8.068 ± 0.004 Å |
| c | 13.562 ± 0.003 Å |
| α | 104.55 ± 0.03° |
| β | 98.02 ± 0.02° |
| γ | 95.52 ± 0.03° |
| Cell volume | 769.2 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1531 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.1682 |
| Weighted residual factors for all reflections included in the refinement | 0.2059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179583 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/48. |
4504804.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4504804.cif |
| 47548 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504804 via cif-deposit CGI script. |
4504804.cif |
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Users of the data should acknowledge the original authors of the
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