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Information card for entry 4504260
Preview
| Coordinates | 4504260.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H16 N4 O3 |
|---|---|
| Calculated formula | C15 H16 N4 O3 |
| SMILES | O=C(Nc1ccc(N(C)C)cc1)Nc1ccc(N(=O)=O)cc1 |
| Title of publication | Crystal Structures ofN-Aryl-N'-4-Nitrophenyl Ureas: Molecular Conformation and Weak Interactions Direct the Strong Hydrogen Bond Synthon |
| Authors of publication | Reddy, L. Sreenivas; Chandran, Sreekanth K.; George, Sumod; Babu, N. Jagadeesh; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 12 |
| Pages of publication | 2675 - 2690 |
| a | 6.071 ± 0.0012 Å |
| b | 7.5613 ± 0.0015 Å |
| c | 31.715 ± 0.006 Å |
| α | 89.95 ± 0.03° |
| β | 87.01 ± 0.03° |
| γ | 85.23 ± 0.03° |
| Cell volume | 1448.8 ± 0.5 Å3 |
| Cell temperature | 293 ± 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 | 0.18 |
| Residual factor for significantly intense reflections | 0.0749 |
| Weighted residual factors for significantly intense reflections | 0.1893 |
| Weighted residual factors for all reflections included in the refinement | 0.2719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211134 (current) | 2018-09-23 | cif/4/ Updating bibliography in entries 4504246-4504262, 4511328. Marking entry 4511328 as a duplicate of entry 4504254. |
4504260.cif |
| 179577 | 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 4/50/42. |
4504260.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504260.cif |
| 45005 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504260 via cif-deposit CGI script. |
4504260.cif |
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Users of the data should acknowledge the original authors of the
structural data.