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Information card for entry 4114328
Preview
| Coordinates | 4114328.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C23 H20 N2 O |
|---|---|
| Calculated formula | C23 H20 N2 O |
| SMILES | O=C(N(C)c1cccc2ccccc12)N(C)c1cccc2ccccc12 |
| Title of publication | Ground-State Conformational Equilibrium and Photochemical Behavior of Syn and Anti N,N'-Dimethyl-N,N'-di-1-naphthylurea Protophanes |
| Authors of publication | Todd L. Kurth; Frederick D. Lewis |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 13760 - 13767 |
| a | 7.9727 ± 0.0013 Å |
| b | 8.516 ± 0.001 Å |
| c | 13.153 ± 0.002 Å |
| α | 84.086 ± 0.003° |
| β | 81.373 ± 0.003° |
| γ | 84.421 ± 0.003° |
| Cell volume | 875.2 ± 0.2 Å3 |
| Cell temperature | 153.2 K |
| Ambient diffraction temperature | 153.2 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for all reflections | 0.134 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections | 3.834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 4.24 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114328.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. |
4114328.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4114328.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114328.cif |
| 67625 | 2012-10-01 | cif/ Adding structures of 4114328 via cif-deposit CGI script. |
4114328.cif |
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Users of the data should acknowledge the original authors of the
structural data.