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Information card for entry 4125864
Preview
Coordinates | 4125864.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C37 H23 B2 Cl4 F8 Fe N7 |
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Calculated formula | C37 H23 B2 Cl4 F8 Fe N7 |
SMILES | [Fe]1234([n]5c(Cl)cccc5c5[n]1c(ccc5)c1[n]2c(Cl)ccc1)[n]1c(Cl)cccc1c1[n]3c(ccc1)c1[n]4c(Cl)ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#Cc1ccccc1 |
Title of publication | A Synthetically Tunable System To Control MLCT Excited-State Lifetimes and Spin States in Iron(II) Polypyridines. |
Authors of publication | Fatur, Steven M.; Shepard, Samuel G.; Higgins, Robert F.; Shores, Matthew P.; Damrauer, Niels H. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 12 |
Pages of publication | 4493 - 4505 |
a | 17.1024 ± 0.001 Å |
b | 20.8582 ± 0.0012 Å |
c | 23.0504 ± 0.0013 Å |
α | 90° |
β | 102.493 ± 0.002° |
γ | 90° |
Cell volume | 8028 ± 0.8 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120.06 K |
Number of distinct elements | 7 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0534 |
Residual factor for significantly intense reflections | 0.038 |
Weighted residual factors for significantly intense reflections | 0.0782 |
Weighted residual factors for all reflections included in the refinement | 0.0842 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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