Information card for entry 1565550

Structure parameters

• Chemical name: mer-CrCl3(4-Cl-pzH)3
• Formula: C9 H9 Cl6 Cr N6
• Calculated formula: C9 H9 Cl6 Cr N6
• Title of publication: Chromium(III)-pyrazole complexes. X-Ray crystal structures, 1H NMR investigation of ligand fluxional behavior and EPR studies
• Authors of publication: López Plá, Jessica M.; Boudalis, Athanassios K.; Telser, Joshua; Raptis, Raphael G.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 502
• Pages of publication: 119299
• a: 6.792 ± 0.003 Å
• b: 10.395 ± 0.003 Å
• c: 12.218 ± 0.004 Å
• α: 78.808 ± 0.015°
• β: 89.621 ± 0.015°
• γ: 88.186 ± 0.015°
• Cell volume: 845.8 ± 0.5 ų
• Cell temperature: 295.15 K
• Ambient diffraction temperature: 295.15 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: 0.0358
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No