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Information card for entry 4500936
Preview
| Coordinates | 4500936.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H92 N25 Na3 O60 S4 U2 |
|---|---|
| Calculated formula | C48 H86 N25 Na3 O60 S4 U2 |
| SMILES | [U]1(=O)(=O)(Oc2c(O)cc(S(=O)(=O)[O-])cc2S(O1)(=O)=O)([OH2])([OH2])[OH2].[U]1(=O)(=O)(Oc2c(O)cc(S(=O)(=O)[O-])cc2S(=O)(=O)O1)([OH2])([OH2])[OH2].[Na+].[Na+].[Na+].O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N(C5N(C1=O)C4)C2.O.O.O.O.O.O.O.O.O=N(=O)[O-].O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Uranyl‒Alkali Metal Ion Heterometallic Complexes with Cucurbit[6]uril and a Sulfonated Catechol |
| Authors of publication | Thuéry, Pierre |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 7 |
| Pages of publication | 3282 |
| a | 15.1238 ± 0.0002 Å |
| b | 21.4542 ± 0.0005 Å |
| c | 26.8055 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8697.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0415 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179540 (current) | 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. |
4500936.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500936.cif |
| 34694 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500932, 4500933, 4500934, 4500935, 4500936, 4500937, 4500938 via cif-deposit CGI script. |
4500936.cif |
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Users of the data should acknowledge the original authors of the
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