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Information card for entry 2105314
Preview
Coordinates | 2105314.cif |
---|---|
Structure factors | 2105314.hkl |
Original IUCr paper | HTML |
Formula | C40 H26 F10 N6 O6 S2 Zn |
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Calculated formula | C40 H26 F10 N6 O6 S2 Zn |
SMILES | [Zn]1234([n]5c(C=[N]1c1ccc(F)cc1)cccc5C=[N]2c1ccc(F)cc1)[n]1c(C=[N]3c2ccc(F)cc2)cccc1C=[N]4c1ccc(F)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 | 10.0901 ± 0.0002 Å |
b | 20.3099 ± 0.0005 Å |
c | 22.312 ± 0.0004 Å |
α | 65.5992 ± 0.0019° |
β | 88.3686 ± 0.0015° |
γ | 89.7419 ± 0.0017° |
Cell volume | 4162.14 ± 0.16 Å3 |
Cell temperature | 175 K |
Ambient diffraction temperature | 175 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0696 |
Residual factor for significantly intense reflections | 0.0528 |
Weighted residual factors for all reflections | 0.0658 |
Weighted residual factors for significantly intense reflections | 0.0544 |
Weighted residual factors for all reflections included in the refinement | 0.0544 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0552 |
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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