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Information card for entry 4501425
Preview
| Coordinates | 4501425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H80 Ba Cl2 N24 O37 |
|---|---|
| Calculated formula | C54 H70 Ba Cl2 N24 O32 |
| Title of publication | Coordination and Supramolecular Self-Assemblies of Alkali and Alkaline Earth Metal Ions to Cucurbit[5]uril in the Presence of Nitrophenol |
| Authors of publication | Chen, Kai; Feng, Xing; Liang, Li-Li; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 5712 |
| a | 20.4952 ± 0.0016 Å |
| b | 19.6231 ± 0.0016 Å |
| c | 19.3671 ± 0.0016 Å |
| α | 90° |
| β | 103.305 ± 0.002° |
| γ | 90° |
| Cell volume | 7580 ± 1.1 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1534 |
| Weighted residual factors for all reflections included in the refinement | 0.1603 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189193 (current) | 2016-12-18 | cif/4 (antanas@kurmis) Marking attached hydrogen atoms. |
4501425.cif |
| 179545 | 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 4/50/14. |
4501425.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501425.cif |
| 34896 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4501419, 4501420, 4501421, 4501422, 4501423, 4501424, 4501425, 4501426, 4501427, 4501428, 4501429, 4501430 via cif-deposit CGI script. |
4501425.cif |
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