Information card for entry 4308926

Structure parameters

• Formula: C7 H8 Cl3 N4 O Re
• Calculated formula: C7 H8 Cl3 N4 O Re
• SMILES: [Re]1(Cl)(Cl)(Cl)(=O)[n]2n(Cn3[n]1ccc3)ccc2
• Title of publication: Novel Rhenium(V) Oxo Complexes Containing Bis(pyrazol-1-yl)acetate and Bis(pyrazol-1-yl) Sulfonate as Tripodal N,N,O-heteroscorpionate Ligands
• Authors of publication: Marina Porchia; Grazia Papini; Carlo Santini; Giancarlo Gioia Lobbia; Maura Pellei; Francesco Tisato; Giuliano Bandoli; Alessandro Dolmella
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4045 - 4054
• a: 6.897 ± 0.001 Å
• b: 7.479 ± 0.001 Å
• c: 12.358 ± 0.003 Å
• α: 103.67 ± 0.03°
• β: 98.45 ± 0.03°
• γ: 102 ± 0.03°
• Cell volume: 592.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1539
• 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: No
• Has Fobs: No