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Information card for entry 7107955
Preview
Coordinates | 7107955.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H50 B2 Cl4 Fe2 N6 |
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Calculated formula | C50 H50 B2 Cl4 Fe2 N6 |
SMILES | [Fe]1234([n]5c([B](c6[n]1cccc6)(c1[n]2cccc1)c1ccc(cc1)C(C)(C)C)cccc5)[n]1c([B](c2[n]3cccc2)(c2[n]4cccc2)c2ccc(cc2)C(C)(C)C)cccc1.[Fe](Cl)(Cl)(Cl)[Cl-] |
Title of publication | The elusive tripodal tris(2-pyridyl)borate ligand: a strongly coordinating tetraarylborate |
Authors of publication | Chengzhong Cui; Roger A. Lalancette; Frieder Jakle |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 6930 |
a | 27.5963 ± 0.0005 Å |
b | 12.7473 ± 0.0002 Å |
c | 13.6801 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4812.36 ± 0.14 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.045 |
Residual factor for significantly intense reflections | 0.037 |
Weighted residual factors for significantly intense reflections | 0.081 |
Weighted residual factors for all reflections included in the refinement | 0.084 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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