Information card for entry 1565549

Structure parameters

• Chemical name: mer-CrCl3(4-Me-pzH)
• Formula: C12 H18 Cl3 Cr N6
• Calculated formula: C12 H18 Cl3 Cr N6
• SMILES: [Cr](Cl)(Cl)(Cl)([n]1[nH]cc(c1)C)([n]1[nH]cc(c1)C)[n]1[nH]cc(c1)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: 11.356 ± 0.002 Å
• b: 11.59 ± 0.002 Å
• c: 13.632 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1794.2 ± 0.6 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0678
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0894
• 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