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Information card for entry 4325740
Preview
| Coordinates | 4325740.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H72 Br2 N24 Na O25.5 |
|---|---|
| Calculated formula | C40 H44 Br2 N24 Na O19 |
| SMILES | [OH2][Na]1([OH2])([O]=C2N3C4C5N2CN2C(N6C7(C2(C)N2CN5C(N4CN4C5C8N(CN9C(N%10CN%11C(N%12C%13C%11N(C(N%13CN%11C%13C(N(C6)C(N%13C%12)=O)N(CN7C2=O)C%11=O)=O)CN2C%10(C9(C)N(C2=O)CN8C4=O)C)=O)=O)C(N5C3)=O)=O)C)=[O]1)([OH2])[OH2].[Br-].[Br-].O.O.O |
| Title of publication | Difference of Coordination between Alkali- and Alkaline-Earth-Metal Ions to a Symmetrical α,α',δ,δ'-Tetramethylcucurbit[6]uril |
| Authors of publication | Wen-Jian Chen; Da-Hai Yu; Xin Xiao; Yun-Qian Zhang; Qian-Jiang Zhu; Sai-Feng Xue; Zhu Tao; Gang Wei |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 6956 - 6964 |
| a | 23.0629 ± 0.0016 Å |
| b | 31.7424 ± 0.0016 Å |
| c | 32.528 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 23813 ± 3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 70 |
| Hermann-Mauguin space group symbol | F d d d :2 |
| Hall space group symbol | -F 2uv 2vw |
| Residual factor for all reflections | 0.1243 |
| Residual factor for significantly intense reflections | 0.0861 |
| Weighted residual factors for significantly intense reflections | 0.267 |
| Weighted residual factors for all reflections included in the refinement | 0.2914 |
| 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 | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289268 (current) | 2024-02-02 | Fixing some Z values and formulae |
4325740.cif |
| 179360 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/57. |
4325740.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4325740.cif |
| 46776 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4325740 via cif-deposit CGI script. |
4325740.cif |
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