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Information card for entry 4502721
Preview
| Coordinates | 4502721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C19 H15 N3 O2 |
|---|---|
| Calculated formula | C19 H15 N3 O2 |
| SMILES | O(c1cc(OC)cc(C#Cc2c(c(nc(c2C#N)C)C)C#N)c1)C |
| Title of publication | Comparing molecular gelators and nongelators based on solubilities and solid-state interactions. |
| Authors of publication | Chen, Jing; Kampf, Jeff W.; McNeil, Anne J. |
| Journal of publication | Langmuir : the ACS journal of surfaces and colloids |
| Year of publication | 2010 |
| Journal volume | 26 |
| Journal issue | 16 |
| Pages of publication | 13076 - 13080 |
| a | 8.5274 ± 0.0019 Å |
| b | 10.012 ± 0.002 Å |
| c | 10.543 ± 0.002 Å |
| α | 115.248 ± 0.004° |
| β | 91.868 ± 0.004° |
| γ | 94.79 ± 0.004° |
| Cell volume | 809 ± 0.3 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 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 | 0.0525 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1384 |
| Weighted residual factors for all reflections included in the refinement | 0.143 |
| 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 |
|---|---|---|---|
| 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. |
4502721.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. |
4502721.cif |
| 179558 | 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 4/50/27. |
4502721.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502721.cif |
| 36720 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502721 via cif-deposit CGI script. |
4502721.cif |
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Users of the data should acknowledge the original authors of the
structural data.