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Information card for entry 4504800
Preview
| Coordinates | 4504800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,3-bis(3-pyridyl)ureahydrate(3:4) |
|---|---|
| Chemical name | 1,3-bis(3-pyridyl)ureahydrate(3:4) |
| Formula | C11 H12.66667 N4 O2.33333 |
| Calculated formula | C11 H12.6667 N4 O2.33333 |
| SMILES | C(=O)(Nc1cnccc1)Nc1cnccc1.O.O |
| Title of publication | Hydrogen Bonding in Crystal Structures of N,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 | 12.941 ± 0.003 Å |
| b | 11.789 ± 0.002 Å |
| c | 22.401 ± 0.005 Å |
| α | 90° |
| β | 101.37 ± 0.03° |
| γ | 90° |
| Cell volume | 3350.5 ± 1.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0581 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259535 (current) | 2020-12-04 | cif/4: Fixing Z values and formulae |
4504800.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4504800.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4504800.cif |
| 47544 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504800 via cif-deposit CGI script. |
4504800.cif |
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Users of the data should acknowledge the original authors of the
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