Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545732
Preview
Coordinates | 1545732.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H44 Fe I O P |
---|---|
Calculated formula | C35 H44 Fe I O P |
SMILES | I[Fe]1234([O]=P(c5ccccc5)(c5ccccc5)c5ccccc5)[c]5([cH]4[c]3([cH]2[c]15C(C)(C)C)C(C)(C)C)C(C)(C)C |
Title of publication | Reactivity studies on [Cp′Fe(μ-I)]2: nitrido-, sulfido- and diselenide iron complexes derived from pseudohalide activation |
Authors of publication | Reiners, Matthias; Maekawa, Miyuki; Daniliuc, Constantin G.; Freytag, Matthias; Jones, Peter G.; White, Peter S.; Hohenberger, Johannes; Sutter, Jörg; Meyer, Karsten; Maron, Laurent; Walter, Marc D. |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 9.8125 ± 0.0008 Å |
b | 11.9887 ± 0.001 Å |
c | 14.0481 ± 0.0012 Å |
α | 95.729 ± 0.004° |
β | 90.97 ± 0.004° |
γ | 97.25 ± 0.003° |
Cell volume | 1630.5 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0255 |
Residual factor for significantly intense reflections | 0.0246 |
Weighted residual factors for significantly intense reflections | 0.0593 |
Weighted residual factors for all reflections included in the refinement | 0.0598 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1545732.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.