Information card for entry 1516285

Structure parameters

• Formula: C6 H8 Cl2 N4 Zn
• Calculated formula: C6 H8 Cl2 N4 Zn
• SMILES: [Zn](Cl)(Cl)([n]1c[nH]cc1)[n]1c[nH]cc1
• Title of publication: High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes.
• Authors of publication: Mroué, Kamal H; Power, William P.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 1
• Pages of publication: 324 - 335
• a: 7.9306 ± 0.0003 Å
• b: 11.7739 ± 0.0004 Å
• c: 11.4156 ± 0.0004 Å
• α: 90°
• β: 105.441 ± 0.001°
• γ: 90°
• Cell volume: 1027.45 ± 0.06 ų
• Cell temperature: 243 ± 1 K
• Ambient diffraction temperature: 243 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No