Information card for entry 7026097

Structure parameters

• Formula: C6 H8 Cl2 N4 Zn
• Calculated formula: C6 H8 Cl2 N4 Zn
• SMILES: [Zn](Cl)(Cl)([n]1[nH]ccc1)[n]1[nH]ccc1
• Title of publication: Coordination chemistry in the solid state: synthesis and interconversion of pyrazolium salts, pyrazole complexes, and pyrazolate MOFs.
• Authors of publication: Adams, Christopher J.; Kurawa, Mukhtar A.; Orpen, A. Guy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 30
• Pages of publication: 6974 - 6984
• a: 7.9436 ± 0.0001 Å
• b: 11.3609 ± 0.0002 Å
• c: 11.9034 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1074.24 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No