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Information card for entry 7240690
Preview
| Coordinates | 7240690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H18 N4 O |
|---|---|
| Calculated formula | C13 H18 N4 O |
| SMILES | O=C(/N=C(\N)Nc1ccccc1)[C@H]1N(CCC1)C |
| Title of publication | Proline derived guanidine catalysts forge extensive H-bonded architectures: a solution and solid state study |
| Authors of publication | Al-Taie, Zahraa S.; Anetts, Simon R.; Christensen, Jeppe; Coles, Simon J.; Horton, Peter N.; Evans, Daniel M.; Jones, Leigh F.; de Kleijne, Frank F. J.; Ledbetter, Shaun M.; Mehdar, Yassin T. H.; Murphy, Patrick J.; Wilson, Jack A. |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 38 |
| Pages of publication | 22397 - 22416 |
| a | 7.98857 ± 0.00009 Å |
| b | 11.71525 ± 0.00011 Å |
| c | 13.9964 ± 0.00013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1309.9 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0521 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240690.cif |
| 258138 | 2020-10-06 | cif/ Updating files of 7240683, 7240684, 7240685, 7240686, 7240687, 7240688, 7240689, 7240690, 7240691, 7240692, 7240693, 7240694, 7240695, 7240696, 7240697, 7240698, 7240699, 7240700, 7240701, 7240702, 7240703 Original log message: Adding full bibliography for 7240683--7240703.cif. |
7240690.cif |
| 253126 | 2020-06-12 | cif/ Adding structures of 7240683, 7240684, 7240685, 7240686, 7240687, 7240688, 7240689, 7240690, 7240691, 7240692, 7240693, 7240694, 7240695, 7240696, 7240697, 7240698, 7240699, 7240700, 7240701, 7240702, 7240703 via cif-deposit CGI script. |
7240690.cif |
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