Information card for entry 2021877

Structure parameters

• Formula: C40 H26 F6 I4 N6 O6 S2 Zn
• Calculated formula: C40 H26 F6 I4 N6 O6 S2 Zn
• SMILES: Ic1ccc([N]2[Zn]345([n]6c(C=[N]3c3ccc(I)cc3)cccc6C=2)[N](c2ccc(I)cc2)=Cc2[n]4c(ccc2)C=[N]5c2ccc(I)cc2)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 ZnIIcomplexes
• Authors of publication: Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 43
• a: 13.3328 ± 0.0009 Å
• b: 14.3957 ± 0.0009 Å
• c: 14.6008 ± 0.0009 Å
• α: 95.972 ± 0.005°
• β: 110.04 ± 0.006°
• γ: 99.907 ± 0.005°
• Cell volume: 2552.9 ± 0.3 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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: 0.2384
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections: 0.1667
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No