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Information card for entry 2105315
Preview
Coordinates | 2105315.cif |
---|---|
Structure factors | 2105315.hkl |
Original IUCr paper | HTML |
Formula | C40 H26 Cl4 F6 N6 O6 S2 Zn |
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Calculated formula | C40 H26 Cl4 F6 N6 O6 S2 Zn |
SMILES | [Zn]1234([n]5c(C=[N]1c1ccc(Cl)cc1)cccc5C=[N]2c1ccc(Cl)cc1)[n]1c(C=[N]3c2ccc(Cl)cc2)cccc1C=[N]4c1ccc(Cl)cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes |
Authors of publication | Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 1 |
Pages of publication | 43 - 54 |
a | 10.2008 ± 0.0006 Å |
b | 10.279 ± 0.0007 Å |
c | 21.6355 ± 0.0014 Å |
α | 93.942 ± 0.005° |
β | 91.113 ± 0.005° |
γ | 90.349 ± 0.005° |
Cell volume | 2262.7 ± 0.3 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1703 |
Residual factor for significantly intense reflections | 0.1104 |
Weighted residual factors for all reflections | 0.1043 |
Weighted residual factors for significantly intense reflections | 0.0974 |
Weighted residual factors for all reflections included in the refinement | 0.0974 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9796 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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