Information card for entry 7107902

Structure parameters

• Formula: C10 H4 Cl8 N2 Zn
• Calculated formula: C10 H4 Cl8 N2 Zn
• SMILES: c1c(c(c(c[n]1[Zn](Cl)([n]1cc(c(c(c1)Cl)Cl)Cl)Cl)Cl)Cl)Cl
• Title of publication: The halogen bond made visible: experimental charge density of a very short intermolecular ClCl donor-acceptor contact
• Authors of publication: Ruimin Wang; Thomas S. Dols; Christian W. Lehmann; Ulli Englert
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 54
• Pages of publication: 6830 - 6832
• a: 12.4404 ± 0.0003 Å
• b: 12.4404 ± 0.0003 Å
• c: 5.2602 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 814.09 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 102
• Hermann-Mauguin space group symbol: P 42 n m
• Hall space group symbol: P 4n -2n
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No