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Information card for entry 4504806
Preview
| Coordinates | 4504806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N,N'-bis(3-pyridyl-N-oxide)urea dihydrate |
|---|---|
| Chemical name | N,N'-bis(3-pyridyl-N-oxide)urea dihydrate |
| Formula | C11 H12 N4 O4 |
| Calculated formula | C11 H12 N4 O4 |
| SMILES | O=C(Nc1cn(=O)ccc1)Nc1cn(=O)ccc1.O |
| 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 | 7.9686 ± 0.0007 Å |
| b | 12.2243 ± 0.0011 Å |
| c | 24.538 ± 0.002 Å |
| α | 90° |
| β | 90.65 ± 0.002° |
| γ | 90° |
| Cell volume | 2390.1 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504806.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4504806.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4504806.cif |
| 47550 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504806 via cif-deposit CGI script. |
4504806.cif |
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