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Information card for entry 2241051
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| Coordinates | 2241051.cif |
|---|---|
| Structure factors | 2241051.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphate |
|---|---|
| Formula | C14 H30 Cl2 F6 Fe N4 P |
| Calculated formula | C14 H30 Cl2 F6 Fe N4 P |
| SMILES | [Fe]123(Cl)(Cl)[N]45CC[N]1(CCC[N]2(CC[N]3(CCC4)C)CC5)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Crystal structure of dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)iron(III) hexafluoridophosphate |
| Authors of publication | Funwie, Neil L.; Cain, Amy N.; Fanning, Brian Z.; Hageman, Serena A.; Mullens, Malorie; Roberts, Travis K.; Turner, Daniel J.; Valdez, Cammi N.; Vaughan, Robert W.; Ermias, Henok G.; Silversides, Jon D.; Archibald, Stephen J.; Hubin, Timothy J.; Prior, Timothy J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 1073 - 1076 |
| a | 26.002 ± 0.004 Å |
| b | 8.5752 ± 0.0015 Å |
| c | 9.3829 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2092.1 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0934 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.835 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241051.cif 2241051.hkl |
| 153701 | 2015-08-27 | cif/ hkl/ Adding structures of 2241051 via cif-deposit CGI script. |
2241051.cif 2241051.hkl |
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Users of the data should acknowledge the original authors of the
structural data.