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Information card for entry 7031738
Preview
Coordinates | 7031738.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H22 B2 Br2 Cl2 F2 Fe N6 O6 |
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Calculated formula | C31 H22 B2 Br2 Cl2 F2 Fe N6 O6 |
SMILES | [Fe]12345[N]6O[B]7(F)O[N]2=C(C(=[N]3O[B](F)(O[N]1=C(C=6Br)Br)O[N]5=C(C(=[N]4O7)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl |
Title of publication | Copper(i)- and copper(0)-promoted homocoupling and homocoupling-hydrodehalogenation reactions of dihalogenoclathrochelate precursors for C-C conjugated iron(ii) bis-cage complexes. |
Authors of publication | Varzatskii, Oleg A.; Shul'ga, Sergey V.; Belov, Alexander S.; Novikov, Valentin V.; Dolganov, Alexander V.; Vologzhanina, Anna V.; Voloshin, Yan Z. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 48 |
Pages of publication | 17934 - 17948 |
a | 10.5516 ± 0.0019 Å |
b | 22.452 ± 0.004 Å |
c | 15.059 ± 0.003 Å |
α | 90° |
β | 93.75 ± 0.004° |
γ | 90° |
Cell volume | 3559.9 ± 1.1 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 9 |
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 | 0.1054 |
Residual factor for significantly intense reflections | 0.0481 |
Weighted residual factors for significantly intense reflections | 0.0949 |
Weighted residual factors for all reflections included in the refinement | 0.106 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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