Information card for entry 1565548

Structure parameters

• Chemical name: mer-CrCl3(3-Me-pzH)3
• Formula: C12 H18 Cl3 Cr N6
• Calculated formula: C12 H18 Cl3 Cr N6
• SMILES: [Cr](Cl)(Cl)(Cl)([n]1[nH]c(cc1)C)([n]1[nH]c(cc1)C)[n]1[nH]c(cc1)C
• 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: 17.455 ± 0.013 Å
• b: 6.801 ± 0.005 Å
• c: 14.857 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1764 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No