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Information card for entry 1517166
Preview
Coordinates | 1517166.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H16 Fe N4 O3 |
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Calculated formula | C13 H16 Fe N4 O3 |
SMILES | [Fe](C#[O])(C#[O])(C#[O])(=C1N(C=CN1C)C)=C1N(C=CN1C)C |
Title of publication | Gauging metal Lewis basicity of zerovalent iron complexes via metal-only Lewis pairs |
Authors of publication | Braunschweig, Holger; Dewhurst, Rian D.; Hupp, Florian; Kaufmann, Christina; Phukan, Ashwini K.; Schneider, Christoph; Ye, Qing |
Journal of publication | Chemical Science |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 10 |
Pages of publication | 4099 |
a | 7.9922 ± 0.0006 Å |
b | 7.9922 ± 0.0006 Å |
c | 23.1283 ± 0.0017 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1477.33 ± 0.19 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 96 |
Hermann-Mauguin space group symbol | P 43 21 2 |
Hall space group symbol | P 4nw 2abw |
Residual factor for all reflections | 0.0396 |
Residual factor for significantly intense reflections | 0.0287 |
Weighted residual factors for significantly intense reflections | 0.0688 |
Weighted residual factors for all reflections included in the refinement | 0.074 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517166.cif |
123377 | 2014-09-08 | cif/ Updating files of 1517166, 1517167, 1517168, 1517169, 1517170, 1517171, 1517172, 1517173, 1517174, 1517175 Original log message: Adding full bibliography for 1517166--1517175.cif. |
1517166.cif |
120471 | 2014-07-16 | cif/ Adding structures of 1517166, 1517167, 1517168, 1517169, 1517170, 1517171, 1517172, 1517173, 1517174, 1517175 via cif-deposit CGI script. |
1517166.cif |
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Users of the data should acknowledge the original authors of the
structural data.