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Information card for entry 7114945
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| Coordinates | 7114945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Zn(X6Et3Imet3)(HCONH2)]2+,2(ClO4-) |
|---|---|
| Formula | C105 H133 Cl2 N9 O15 Zn |
| Calculated formula | C105 H133 Cl2 N9 O15 Zn |
| SMILES | [Zn]12([n]3c(n(cc3)CC)COc3c4Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc3cc(c4)C(C)(C)C)c9OCC)C(C)(C)C)c8OCc3[n]1ccn3CC)C(C)(C)C)c7OCC)C(C)(C)C)c6OCc1[n]2ccn1CC)C(C)(C)C)c5OCC)C(C)(C)C)[O]=CN.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#Cc1ccccc1.N#Cc1ccccc1 |
| Title of publication | Hydrogen bonding and CH/π interactions for the stabilization of biomimetic zinc complexes: first examples of X-ray characterized alcohol and amide adducts to a tetrahedral dicationic Zn center |
| Authors of publication | Sénèque, Olivier; Reinaud, Olivia; Giorgi, Michel |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal issue | 11 |
| Pages of publication | 984 |
| a | 23.752 ± 0.001 Å |
| b | 16.1345 ± 0.0008 Å |
| c | 27.385 ± 0.001 Å |
| α | 90° |
| β | 96.394 ± 0.003° |
| γ | 90° |
| Cell volume | 10429.4 ± 0.8 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.1468 |
| Residual factor for significantly intense reflections | 0.1199 |
| Weighted residual factors for significantly intense reflections | 0.2788 |
| Weighted residual factors for all reflections included in the refinement | 0.3002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180263 (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 7/11/49. |
7114945.cif |
| 118437 | 2014-06-30 | cif/ Adding structures of 7114944, 7114945 via cif-deposit CGI script. |
7114945.cif |
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