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Information card for entry 4504805
Preview
| Coordinates | 4504805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | N,N'-bis(3-pyridyl)urea+succinicacid |
|---|---|
| Chemical name | N,N'-bis(3-pyridyl)urea+succinicacid |
| Formula | C15 H16 N4 O5 |
| Calculated formula | C15 H16 N4 O5 |
| SMILES | n1cc(NC(=O)Nc2cnccc2)ccc1.OC(=O)CCC(=O)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 | 38.093 ± 0.008 Å |
| b | 5.282 ± 0.0011 Å |
| c | 16.428 ± 0.003 Å |
| α | 90° |
| β | 109.35 ± 0.03° |
| γ | 90° |
| Cell volume | 3118.7 ± 1.2 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 | 0.1055 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1546 |
| Weighted residual factors for all reflections included in the refinement | 0.2028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4504805.cif |
| 179583 | 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. |
4504805.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4504805.cif |
| 47549 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504805 via cif-deposit CGI script. |
4504805.cif |
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Users of the data should acknowledge the original authors of the
structural data.