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Information card for entry 4507834
Preview
| Coordinates | 4507834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H108 F2 N32 Na2 O48 |
|---|---|
| Calculated formula | C88 H108 F2 N32 Na2 O48 |
| SMILES | [F-].Oc1ccc(N(=O)=O)cc1.Oc1ccc(N(=O)=O)cc1.O=N(=O)c1ccc(O)cc1.[Na]12([O]=C3N4C5N6C(=O)N7CN8C9(N(C(=O)N%10C9(N(CN9C%11N(C(=O)N%12C%11N%11C9=[O][Na]9([O]=C%13N(C%14N(C(=O)N%15CN%16C%17(N(C(=O)N%18C%17(N(CN%17C(=[O]1)N(C1N(C6)C(=O)N(C%171)C%18)C4)C%16=O)C)CN%13C%14%15)C)C%12)C%11)([O]=N(=[O]9)c1ccc(O)cc1)([OH2])([OH2])[OH2])C%10)C8=O)C)CN3C57)C)([O]=N(=[O]2)c1ccc(O)cc1)([OH2])([OH2])[OH2].O.O.O.[F-].Oc1ccc(N(=O)=O)cc1.Oc1ccc(N(=O)=O)cc1.O=N(=O)c1ccc(O)cc1.O.O.O |
| Title of publication | A Dihalide‒Decahydrate Cluster of [X2(H2O)10]2‒in a Supramolecular Architecture of {[Na2(H2O)6(H2O@TMEQ[6])]·2(C6H5NO3)}X2(H2O)10(TMEQ[6] = α,α′,δ,δ′-Tetramethylcucurbit[6]uril; X = Cl, Br) |
| Authors of publication | Chen, Wen-jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 2507 |
| a | 11.538 ± 0.002 Å |
| b | 15.625 ± 0.003 Å |
| c | 16.875 ± 0.003 Å |
| α | 116.83 ± 0.03° |
| β | 105.51 ± 0.03° |
| γ | 91.18 ± 0.03° |
| Cell volume | 2580.3 ± 1.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.169 |
| Weighted residual factors for all reflections included in the refinement | 0.175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179614 (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 4/50/78. |
4507834.cif |
| 87111 | 2013-07-14 | cif/ Adding structures of 4507834 via cif-deposit CGI script. |
4507834.cif |
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Users of the data should acknowledge the original authors of the
structural data.