Information card for entry 4317926

Structure parameters

• Formula: C30 H23 Cl3 N2 O P Re S
• Calculated formula: C30 Cl3 N2 O P Re S
• SMILES: [Re]1(Cl)(Cl)(Cl)([O]=P(c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2c2sc3c(cccc3)[n]12
• 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: 10.369 ± 0.008 Å
• b: 11.459 ± 0.006 Å
• c: 13.787 ± 0.005 Å
• α: 91.08 ± 0.04°
• β: 89.92 ± 0.05°
• γ: 106.98 ± 0.05°
• Cell volume: 1566.4 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for all reflections: 0.3036
• Weighted residual factors for significantly intense reflections: 0.2526
• Goodness-of-fit parameter for all reflections: 2.67
• Goodness-of-fit parameter for significantly intense reflections: 2.447
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No