Information card for entry 4308927

Structure parameters

• Formula: C8 H7 Cl2 N4 O3 Re
• Calculated formula: C8 H7 Cl2 N4 O3 Re
• SMILES: [Re]12(Cl)(Cl)(=O)OC(=O)C([n]3n1ccc3)[n]1n2ccc1
• 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: 7.956 ± 0.002 Å
• b: 11.397 ± 0.002 Å
• c: 13.972 ± 0.003 Å
• α: 91.7 ± 0.03°
• β: 95.33 ± 0.03°
• γ: 101.36 ± 0.03°
• Cell volume: 1235.2 ± 0.5 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: 0.0704
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No