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Information card for entry 2239204
Preview
Coordinates | 2239204.cif |
---|---|
Structure factors | 2239204.hkl |
Original IUCr paper | HTML |
Chemical name | Bromido{<i>N</i>,<i>N</i>'-bis[2-(diphenylphosphanyl)ethan-1-ylidene]ethylenediamine}(<i>p</i>-toluenesulfonylmethyl isocyanide)iron(II) tetraphenylborate |
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Formula | C63 H59 B Br Fe N3 O2 P2 S |
Calculated formula | C63 H59 B Br Fe N3 O2 P2 S |
SMILES | [Fe]123(Br)([P](CC=[N]2CC[N]3=CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[N]CS(=O)(=O)c1ccc(cc1)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | {<i>N</i>,<i>N</i>'-Bis[2-(diphenylphosphanyl)ethan-1-ylidene]ethylenediamine}bromido(<i>p</i>-toluenesulfonylmethyl isocyanide)iron(II) tetraphenylborate |
Authors of publication | Sues, Peter E.; Lough, Alan J.; Morris, Robert H. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 4 |
Pages of publication | m144 |
a | 13.5738 ± 0.0016 Å |
b | 14.1207 ± 0.0015 Å |
c | 15.8419 ± 0.0016 Å |
α | 79.847 ± 0.004° |
β | 76.873 ± 0.005° |
γ | 65.904 ± 0.005° |
Cell volume | 2687.5 ± 0.5 Å3 |
Cell temperature | 147 ± 2 K |
Ambient diffraction temperature | 147 ± 2 K |
Number of distinct elements | 9 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0407 |
Residual factor for significantly intense reflections | 0.0335 |
Weighted residual factors for significantly intense reflections | 0.0823 |
Weighted residual factors for all reflections included in the refinement | 0.0864 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/2239204.html
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