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Information card for entry 7037424
Preview
Coordinates | 7037424.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H18 B F9 N9 Na O7 |
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Calculated formula | C30 H18 B F9 N9 Na O7 |
SMILES | [BH]12n3c(cc([n]3[Na]([n]3c(cc(n13)c1ccc(N(=O)=O)cc1)C(F)(F)F)[n]1c(cc(n21)C(F)(F)F)c1ccc(cc1)N(=O)=O)C(F)(F)F)c1ccc(N(=O)=O)cc1.O |
Title of publication | Highly tunable fluorinated trispyrazolylborates [HB(3-CF3-5-{4-RPh}pz)3](-) (R = NO2, CF3, Cl, F, H, OMe and NMe2) and their copper(i) complexes. |
Authors of publication | van Dijkman, Thomas F.; Siegler, Maxime A.; Bouwman, Elisabeth |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2015 |
Journal volume | 44 |
Journal issue | 48 |
Pages of publication | 21109 - 21123 |
a | 9.32258 ± 0.0001 Å |
b | 23.3536 ± 0.0003 Å |
c | 15.70665 ± 0.00018 Å |
α | 90° |
β | 97.3724 ± 0.001° |
γ | 90° |
Cell volume | 3391.32 ± 0.07 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0459 |
Residual factor for significantly intense reflections | 0.0374 |
Weighted residual factors for significantly intense reflections | 0.0941 |
Weighted residual factors for all reflections included in the refinement | 0.1012 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.