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Information card for entry 2241051
Preview
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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2241051.html
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