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Information card for entry 1544756
Preview
Coordinates | 1544756.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Compound 4 |
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Chemical name | {]SiP(iPr)2P(NMe)]FeN2H4}{BArF4} |
Formula | C73 H82 B F24 Fe N3 O1.5 P3 Si |
Calculated formula | C73 H82 B F24 Fe N3 O1.5 P3 Si |
SMILES | [Fe]123([P](c4ccccc4[Si]3(c3c([P]42CCN(CC4)C)cccc3)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)[NH2]N.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O(CC)CC.O(CC)CC |
Title of publication | Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation. |
Authors of publication | Creutz, Sidney E.; Peters, Jonas C. |
Journal of publication | Chemical science |
Year of publication | 2017 |
Journal volume | 8 |
Journal issue | 3 |
Pages of publication | 2321 - 2328 |
a | 12.6269 ± 0.0013 Å |
b | 16.1557 ± 0.0017 Å |
c | 20.397 ± 0.002 Å |
α | 86.951 ± 0.005° |
β | 77.672 ± 0.005° |
γ | 72.605 ± 0.005° |
Cell volume | 3878.8 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0743 |
Residual factor for significantly intense reflections | 0.0552 |
Weighted residual factors for significantly intense reflections | 0.1576 |
Weighted residual factors for all reflections included in the refinement | 0.175 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1544756.html
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Users of the data should acknowledge the original authors of the
structural data.