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Information card for entry 4500917
Preview
| Coordinates | 4500917.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | L1-2H2O |
|---|---|
| Formula | C24 H34 N10 O5 |
| Calculated formula | C24 H34 N10 O5 |
| SMILES | O=C(NCCN(CCNC(=O)Nc1cnccc1)CCNC(=O)Nc1cnccc1)Nc1cnccc1.O.O |
| Title of publication | Sulfate Separation from Aqueous Alkaline Solutions by Selective Crystallization of Alkali Metal Coordination Capsules |
| Authors of publication | Rajbanshi, Arbin; Moyer, Bruce A.; Custelcean, Radu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 7 |
| Pages of publication | 2702 |
| a | 8.4436 ± 0.0005 Å |
| b | 12.2377 ± 0.0008 Å |
| c | 13.6622 ± 0.0008 Å |
| α | 95.355 ± 0.001° |
| β | 100.076 ± 0.001° |
| γ | 105.052 ± 0.001° |
| Cell volume | 1327.89 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0855 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
4500917.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. |
4500917.cif |
| 179540 | 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 4/50/09. |
4500917.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500917.cif |
| 34686 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500915, 4500916, 4500917 via cif-deposit CGI script. |
4500917.cif |
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Users of the data should acknowledge the original authors of the
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