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Information card for entry 4502722
Preview
| Coordinates | 4502722.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H21 N O4 |
|---|---|
| Calculated formula | C21 H21 N O4 |
| SMILES | n1c(c(c(c(c1C)C(=O)OC)C#Cc1cc(cc(c1)C)C)C(=O)OC)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 | 9.151 ± 0.0005 Å |
| b | 19.9631 ± 0.0011 Å |
| c | 11.0918 ± 0.0006 Å |
| α | 90° |
| β | 113.902 ± 0.001° |
| γ | 90° |
| Cell volume | 1852.5 ± 0.18 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| 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 |
|---|---|---|---|
| 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. |
4502722.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. |
4502722.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. |
4502722.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502722.cif |
| 36721 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502722 via cif-deposit CGI script. |
4502722.cif |
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Users of the data should acknowledge the original authors of the
structural data.