Information card for entry 1565551

Structure parameters

• Chemical name: mer-CrCl3(4-Br-pzH)3
• Formula: C9 H9 Br3 Cl3 Cr N6
• Calculated formula: C9 H9 Br3 Cl3 Cr N6
• SMILES: Brc1c[nH][n]([Cr](Cl)(Cl)(Cl)([n]2[nH]cc(Br)c2)[n]2[nH]cc(Br)c2)c1
• 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: 8.868 ± 0.006 Å
• b: 9.913 ± 0.006 Å
• c: 20.661 ± 0.012 Å
• α: 90°
• β: 100.469 ± 0.017°
• γ: 90°
• Cell volume: 1786 ± 1.9 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No