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Information card for entry 4506242
Preview
| Coordinates | 4506242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C29 H19 N3 O5 |
|---|---|
| Calculated formula | C29 H19 N3 O5 |
| SMILES | N1(c2c(O)cc(C(=O)O)cc2)C(=O)c2c3c(C1=O)cccc3ccc2.c1(ccncc1)c1ccncc1 |
| Title of publication | Solid State Assemblies of Cyclic Imides Tethered Hydroxy Benzoic Acids with Pyridine and Quinoline: Toward the Formation of Channels and Cavities |
| Authors of publication | Singh, Devendra; Baruah, Jubaraj B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 3169 |
| a | 9.5761 ± 0.0004 Å |
| b | 11.3729 ± 0.0004 Å |
| c | 12.5759 ± 0.0005 Å |
| α | 66.664 ± 0.002° |
| β | 79.047 ± 0.002° |
| γ | 66.456 ± 0.002° |
| Cell volume | 1152.07 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0542 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| 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. |
4506242.cif |
| 179598 | 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 4/50/62. |
4506242.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506242.cif |
| 62203 | 2012-07-07 | cif/ Adding structures of 4506242 via cif-deposit CGI script. |
4506242.cif |
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Users of the data should acknowledge the original authors of the
structural data.