Information card for entry 4317925

Structure parameters

• Formula: C12 H8 Cl3 N2 O Re S
• Calculated formula: C12 H8 Cl3 N2 O Re S
• SMILES: [Re]1([n]2ccccc2c2[n]1c1c(cccc1)s2)(=O)(Cl)(Cl)Cl
• Title of publication: Pyridylazole Chelation of Oxorhenium(V) and Imidorhenium(V). Rates and Trends of Oxygen Atom Transfer from ReVO to Tertiary Phosphines
• Authors of publication: Jaydip Gangopadhyay; Suman Sengupta; Sibaprasad Bhattacharyya; Indranil Chakraborty; Animesh Chakravorty
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2616 - 2622
• a: 11.174 ± 0.007 Å
• b: 16.403 ± 0.01 Å
• c: 7.751 ± 0.002 Å
• α: 90°
• β: 99.35 ± 0.04°
• γ: 90°
• Cell volume: 1401.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1002
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections: 0.164
• Weighted residual factors for significantly intense reflections: 0.1308
• Goodness-of-fit parameter for all reflections: 0.97
• Goodness-of-fit parameter for significantly intense reflections: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No