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Information card for entry 4504262
Preview
| Coordinates | 4504262.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H13 N3 O3 |
|---|---|
| Calculated formula | C14 H13 N3 O3 |
| SMILES | O=C(Nc1ccc(cc1)N(=O)=O)Nc1ccc(cc1)C |
| 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 | 9.851 ± 0.003 Å |
| b | 56.994 ± 0.018 Å |
| c | 9.211 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5171 ± 3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 566 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| 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. |
4504262.cif |
| 211134 | 2018-09-23 | cif/4/ Updating bibliography in entries 4504246-4504262, 4511328. Marking entry 4511328 as a duplicate of entry 4504254. |
4504262.cif |
| 201982 | 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. |
4504262.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. |
4504262.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504262.cif |
| 45007 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504262 via cif-deposit CGI script. |
4504262.cif |
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Users of the data should acknowledge the original authors of the
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