Information card for entry 2021874

Structure parameters

• Formula: C40 H26 F10 N6 O6 S2 Zn
• 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 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: 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 ų
• 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: No