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Information card for entry 4335043
Preview
| Coordinates | 4335043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C116 H88 Cl4 N24 O28 Zn2 |
|---|---|
| Calculated formula | C116 H88 Cl4 N24 O28 Zn2 |
| SMILES | [Zn]12345[n]6c(c7cc(CN8[C@]9(C[C@H]%10C(=O)N%11[C@H](C(=O)N%10C9)C[C@]9(C%11)C(=O)N(C(=O)N9Cc9cc%10c%11cccc[n]%11[Zn]%11%12%13([n]%14c(c(c9)[n]%10%11)cccc%14)[n]9c(cc(CN%10[C@]%11(C[C@H]%14C(=O)N%15[C@H](C(=O)N%14C%11)C[C@]%11(C%15)C(=O)N(C(=O)N%11Cc%11cc(c%14cccc[n]4%14)[n]1c(c%11)c1cccc[n]51)c1ccccc1)C(=O)N(C%10=O)c1ccccc1)cc9c1cccc[n]%131)c1cccc[n]%121)c1ccccc1)C(=O)N(C8=O)c1ccccc1)cc(c1cccc[n]31)[n]27)cccc6.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Architectural Spiroligomers Designed for Binuclear Metal Complex Templating |
| Authors of publication | Shivaiah Vaddypally; Chongsong Xu; Senzhi Zhao; Yanfeng Fan; Christian E. Schafmeister; Michael J. Zdilla |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 6457 - 6463 |
| a | 13.9716 ± 0.0011 Å |
| b | 16.1139 ± 0.0013 Å |
| c | 19.7129 ± 0.0016 Å |
| α | 88 ± 0.001° |
| β | 72.118 ± 0.001° |
| γ | 67.78 ± 0.001° |
| Cell volume | 3893.4 ± 0.5 Å3 |
| Cell temperature | 172 ± 2 K |
| Ambient diffraction temperature | 172 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0693 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.161 |
| Weighted residual factors for all reflections included in the refinement | 0.1722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179453 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/50. |
4335043.cif |
| 100947 | 2014-02-10 | cif/ Adding structures of 4335043 via cif-deposit CGI script. |
4335043.cif |
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Users of the data should acknowledge the original authors of the
structural data.