Information card for entry 7007894

Structure parameters

• Formula: C16 H14 Cl2 N4 O Zn
• Calculated formula: C16 H14 Cl2 N4 O Zn
• SMILES: [Zn]1(Cl)(Cl)[n]2n(C(n3[n]1ccc3)c1ccccc1OCC#C)ccc2
• Title of publication: Synthesis and coordination chemistry of an alkyne functionalised bis(pyrazolyl)methane ligand.
• Authors of publication: Mohr, Fabian; Cerrada, Elena; Laguna, Mariano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 47
• Pages of publication: 5567 - 5573
• a: 8.1822 ± 0.0004 Å
• b: 9.1228 ± 0.0005 Å
• c: 11.7847 ± 0.0006 Å
• α: 96.504 ± 0.001°
• β: 95.641 ± 0.001°
• γ: 103.383 ± 0.001°
• Cell volume: 843.18 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No