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Information card for entry 7116308
Preview
| Coordinates | 7116308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H77 Ca2 Cl4 N20 O18.5 |
|---|---|
| Calculated formula | C45 H60 Ca2 Cl4 N20 O18.5 |
| SMILES | [Ca]12345([Cl][Ca]6789([O]=C%10N%11C%12N%13C(=[O]1)N1C(N%10CN%10C%14N(C(=[O]5)N5CN%15C(=[O]4)N4CN%16C(=[O]3)N3CN%17C(=[O]2)N(C%13)C2N(C%11)C(=[O]6)N(C%17C2(C)C)CN2C(=[O]7)N(C%16C(C32)(C)C)CN2C(=[O]8)N(C%15C(C42)(C)C)CN(C%10=[O]9)C5C%14(C)C)C1)C%12(C)C)[OH2])[OH2].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O |
| Title of publication | A cucurbit[5]uril analogue from dimethylpropanediurea-formaldehyde condensation. |
| Authors of publication | Jiang, Xiaoqing; Yao, Xuyang; Huang, Xinghua; Wang, Qiaochun; Tian, He |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 14 |
| Pages of publication | 2890 |
| a | 29.068 ± 0.004 Å |
| b | 15.5743 ± 0.0019 Å |
| c | 28.894 ± 0.004 Å |
| α | 90° |
| β | 109.519 ± 0.002° |
| γ | 90° |
| Cell volume | 12329 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0753 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1756 |
| Weighted residual factors for all reflections included in the refinement | 0.1875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7116308.cif |
| 130944 | 2015-02-04 | cif/ Updating files of 7116308, 7116309 Original log message: Adding full bibliography for 7116308--7116309.cif. |
7116308.cif |
| 129402 | 2015-01-07 | cif/ Adding structures of 7116308, 7116309 via cif-deposit CGI script. |
7116308.cif |
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Users of the data should acknowledge the original authors of the
structural data.