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Information card for entry 2206771
Preview
Coordinates | 2206771.cif |
---|---|
Structure factors | 2206771.hkl |
Original IUCr paper | HTML |
Chemical name | Bis[hydrotris(1-pyrazolyl)borato-κ^3^N,N',N'']iron(III) tetrachloroferrate(III) acetonitrile solvate |
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Formula | C20 H23 B2 Cl4 Fe2 N13 |
Calculated formula | C20 H23 B2 Cl4 Fe2 N13 |
SMILES | [Fe]1234([n]5[n]([BH]([n]6[n]1ccc6)[n]1[n]2ccc1)ccc5)[n]1[n]([BH]([n]2[n]3ccc2)[n]2[n]4ccc2)ccc1.[Fe](Cl)(Cl)(Cl)[Cl-].N#CC |
Title of publication | Bis[hydrotris(1-pyrazolyl)borato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']iron(III) tetrachloroferrate(III) acetonitrile solvate |
Authors of publication | Hong, Chao-Gang; Zhou, Ai-Ju; Tong, Ming-Liang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 9 |
Pages of publication | m1774 - m1776 |
a | 9.779 ± 0.004 Å |
b | 20.122 ± 0.008 Å |
c | 15.667 ± 0.006 Å |
α | 90° |
β | 100.011 ± 0.005° |
γ | 90° |
Cell volume | 3036 ± 2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0591 |
Residual factor for significantly intense reflections | 0.0468 |
Weighted residual factors for significantly intense reflections | 0.1171 |
Weighted residual factors for all reflections included in the refinement | 0.1272 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
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/2206771.html
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