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Information card for entry 7023444
Preview
| Coordinates | 7023444.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H60 B2 Cl16 Cu2 F8 Fe2 N8 P4 |
|---|---|
| Calculated formula | C96 H60 B2 Cl16 Cu2 F8 Fe2 N8 P4 |
| SMILES | [B](F)(F)(F)[F-].[N]1[Cu]2([P]([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4([cH]3[cH]8[cH]9[cH]%104)[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[N]#Cc2c(C#N)cc(c(C#[N][Cu]3([N]#Cc4c(C#N)cc(c(C#1)c4)C#N)[P]([c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[c]4([cH]1[cH]8[cH]9[cH]%104)[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c2)C#N.ClCCl.ClCCl.ClCCl.ClCCl.[B](F)(F)(F)[F-].ClCCl.ClCCl.ClCCl.ClCCl |
| Title of publication | Variable coordination of redox-active TCNB in discrete and polymeric ferrocenylcopper(i) complexes: structures and spectroelectrochemical behaviour. |
| Authors of publication | Jana, Rajkumar; Mobin, Shaik M.; Schwederski, Brigitte; Fiedler, Jan; Kaim, Wolfgang |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 45 |
| Pages of publication | 16142 - 16150 |
| a | 13.7221 ± 0.0011 Å |
| b | 12.1397 ± 0.0007 Å |
| c | 31.1265 ± 0.0017 Å |
| α | 90° |
| β | 90.415 ± 0.006° |
| γ | 90° |
| Cell volume | 5185 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2007 |
| Residual factor for significantly intense reflections | 0.0788 |
| Weighted residual factors for significantly intense reflections | 0.1808 |
| Weighted residual factors for all reflections included in the refinement | 0.2065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.79 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179939 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/34. |
7023444.cif |
| 90537 | 2013-11-18 | cif/ Adding structures of 7023444, 7023445 via cif-deposit CGI script. |
7023444.cif |
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Users of the data should acknowledge the original authors of the
structural data.