Information card for entry 7107903

Structure parameters

• Formula: C10 H8 Cl4 N2 Zn
• Calculated formula: C10 H8 Cl4 N2 Zn
• SMILES: [Zn](Cl)(Cl)([n]1cc(Cl)ccc1)[n]1cc(Cl)ccc1
• 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: 7.2699 ± 0.001 Å
• b: 7.8257 ± 0.0011 Å
• c: 13.11 ± 0.002 Å
• α: 84.204 ± 0.006°
• β: 89.28 ± 0.006°
• γ: 62.377 ± 0.005°
• Cell volume: 656.97 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No