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Information card for entry 4119605
Preview
| Coordinates | 4119605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H76 Cl4 Fe4 N32 O20 |
|---|---|
| Calculated formula | C72 H64 Cl4 Fe4 N32 O20 |
| SMILES | Cc1cccc2[n]1[Fe]1345[n]6c[n]7c(cc6N[N]5=C2)N[N]2=Cc5cccc(C)[n]5[Fe]5672[n]2c(C)cccc2C=[N]5Nc2[n]6c[n]5c(N[N]6=Cc7[n](c(C)ccc7)[Fe]7856[n]5c(C)cccc5C=[N]7Nc5cc6N[N]7=Cc9cccc(C)[n]9[Fe]9%107([n]6c[n]85)[n]5c(C)cccc5C=[N]9Nc5cc(N[N]3=Cc3[n]1c(ccc3)C)[n]4c[n]%105)c2.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O |
| Title of publication | Spin Transitions in Fe(II) Metallogrids Modulated by Substituents, Counteranions, and Solvents |
| Authors of publication | Yi-Tong Wang; Shu-Tao Li; Shu-Qi Wu; Ai-Li Cui; De-Zhong Shen; Hui-Zhong Kou |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 5942 - 5945 |
| a | 20.358 ± 0.004 Å |
| b | 25.828 ± 0.005 Å |
| c | 8.0684 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4242.4 ± 1.4 Å3 |
| Cell temperature | 148 ± 2 K |
| Ambient diffraction temperature | 148 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 59 |
| Hermann-Mauguin space group symbol | P m m n :2 |
| Hall space group symbol | -P 2ab 2a |
| Residual factor for all reflections | 0.1152 |
| Residual factor for significantly intense reflections | 0.0842 |
| Weighted residual factors for significantly intense reflections | 0.2127 |
| Weighted residual factors for all reflections included in the refinement | 0.235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178967 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/96. |
4119605.cif |
| 103780 | 2014-03-07 | cif/ Adding structures of 4119605 via cif-deposit CGI script. |
4119605.cif |
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Users of the data should acknowledge the original authors of the
structural data.