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Information card for entry 4501613
Preview
| Coordinates | 4501613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H120 N8 O30 S9 |
|---|---|
| Calculated formula | C72 H120 N8 O30 S9 |
| SMILES | s1c2C[NH2+]CCN3CC[NH2+]Cc4sc(C[NH2+]CCN(CC[NH2+]Cc1cc2)CC[NH2+]Cc1sc(C[NH2+]CC3)cc1)cc4.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Formation of an Amine-Water Cyclic Pentamer: A New Type of Water Cluster in a Polyazacryptand. |
| Authors of publication | Saeed, Musabbir A.; Wong, Bryan M.; Fronczek, Frank R.; Venkatraman, Ramaiyer; Hossain, Md Alamgir |
| Journal of publication | Crystal growth & design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 1486 - 1488 |
| a | 16.8712 ± 0.001 Å |
| b | 23.3371 ± 0.0015 Å |
| c | 23.105 ± 0.0015 Å |
| α | 90° |
| β | 98.551 ± 0.003° |
| γ | 90° |
| Cell volume | 8995.9 ± 1 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0928 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
4501613.cif |
| 179547 | 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 4/50/16. |
4501613.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501613.cif |
| 35990 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501613 via cif-deposit CGI script. |
4501613.cif |
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Users of the data should acknowledge the original authors of the
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