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Information card for entry 7110812
Preview
| Coordinates | 7110812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H66 Cl14 N32 O36 Zn4 |
|---|---|
| Calculated formula | C66 H66 Cl14 N32 O36 Zn4 |
| SMILES | C(C)#[N][Zn]123([OH2])[n]4c(cccc4)c4n[n]5[Zn]6([N]#CC)([n]7c(cccc7)c7n[n]8[Zn]9([N]#CC)([n]%10c(cccc%10)c8n[n]67)([n]6c(c7cccc[n]97)n[n]7[Zn]8([N]#CC)([OH2])([n]9c(cccc9)c7n6)[n]6c(cccc6)c6n[n]3c(c3[n]1cccc3)n[n]86)[OH2])([n]1c(c5n[n]24)cccc1)[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.C(Cl)(Cl)Cl.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.C(Cl)(Cl)Cl |
| Title of publication | A spontaneously resolved chiral molecular box: a cyclic tetranuclear ZnII complex with DPTZ (DPTZ = 3,6-di-2-pyridyl-1,2,4,5-tetrazine) |
| Authors of publication | Bu, Xian-He; Tanaka, Kentaro; Shionoya, Mitsuhiko; Biradha, Kumar; Morishita, Hiromasa; Furusho, Sanae |
| Journal of publication | Chemical Communications |
| Year of publication | 2000 |
| Journal issue | 11 |
| Pages of publication | 971 |
| a | 13.6982 ± 0.0017 Å |
| b | 30.091 ± 0.004 Å |
| c | 25.195 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10385 ± 2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.088 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180222 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08. |
7110812.cif |
| 95929 | 2014-01-28 | cif/ Adding structures of 7110812 via cif-deposit CGI script. |
7110812.cif |
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